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_D 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 3.959 3.960 -0.001 0.000 0.244 -1 G C 0.000 174.844 174.900 -0.093 0.000 0.946 -1 G CA 0.000 45.024 45.100 -0.127 0.000 0.502 0 H N -1.146 117.907 119.070 -0.028 0.000 2.352 0 H HA -0.023 4.532 4.556 -0.001 0.000 0.299 0 H C 2.435 177.786 175.328 0.037 0.000 1.097 0 H CA 1.959 58.009 56.048 0.004 0.000 1.311 0 H CB -0.121 29.638 29.762 -0.005 0.000 1.377 0 H HN 0.375 nan 8.280 nan 0.000 0.504 1 M N -0.027 119.364 119.600 -0.348 0.000 2.086 1 M HA -0.106 4.374 4.480 -0.001 0.000 0.261 1 M C 1.559 177.983 176.300 0.206 0.000 1.067 1 M CA 1.745 57.025 55.300 -0.034 0.000 1.116 1 M CB -0.164 32.371 32.600 -0.107 0.000 1.348 1 M HN 0.357 nan 8.290 nan 0.000 0.407 2 F N 0.211 120.098 119.950 -0.105 0.000 2.234 2 F HA -0.176 4.350 4.527 -0.001 0.000 0.299 2 F C 2.392 178.172 175.800 -0.032 0.000 1.087 2 F CA 0.107 58.071 58.000 -0.060 0.000 1.340 2 F CB -0.138 38.825 39.000 -0.062 0.000 1.031 2 F HN 0.183 nan 8.300 nan 0.000 0.500 3 E N 0.908 121.210 120.200 0.170 0.000 2.106 3 E HA -0.162 4.187 4.350 -0.001 0.000 0.192 3 E C 1.915 178.561 176.600 0.077 0.000 0.984 3 E CA 0.961 57.420 56.400 0.099 0.000 0.806 3 E CB -0.311 29.439 29.700 0.082 0.000 0.750 3 E HN 0.437 nan 8.360 nan 0.000 0.458 4 K N 0.393 120.847 120.400 0.091 0.000 2.026 4 K HA -0.053 4.267 4.320 -0.001 0.000 0.208 4 K C 2.347 178.974 176.600 0.044 0.000 1.048 4 K CA 0.958 57.287 56.287 0.069 0.000 0.929 4 K CB -0.186 32.366 32.500 0.087 0.000 0.713 4 K HN 0.096 nan 8.250 nan 0.000 0.439 5 I N 0.837 121.435 120.570 0.046 0.000 2.179 5 I HA -0.299 3.871 4.170 -0.001 0.000 0.242 5 I C 2.465 178.565 176.117 -0.029 0.000 1.088 5 I CA 1.294 62.590 61.300 -0.007 0.000 1.357 5 I CB -0.235 37.729 38.000 -0.060 0.000 1.051 5 I HN 0.149 nan 8.210 nan 0.000 0.409 6 R N 0.665 121.152 120.500 -0.021 0.000 2.091 6 R HA -0.240 4.099 4.340 -0.001 0.000 0.238 6 R C 2.321 178.613 176.300 -0.013 0.000 1.136 6 R CA 1.626 57.711 56.100 -0.025 0.000 0.959 6 R CB -0.303 29.993 30.300 -0.007 0.000 0.856 6 R HN 0.144 nan 8.270 nan 0.000 0.437 7 K N 1.221 121.622 120.400 0.002 0.000 2.057 7 K HA -0.093 4.227 4.320 -0.001 0.000 0.207 7 K C 1.763 178.360 176.600 -0.005 0.000 1.049 7 K CA 1.409 57.697 56.287 0.002 0.000 0.931 7 K CB -0.208 32.299 32.500 0.012 0.000 0.714 7 K HN 0.112 nan 8.250 nan 0.000 0.440 8 I N 0.578 121.145 120.570 -0.006 0.000 2.252 8 I HA -0.260 3.909 4.170 -0.001 0.000 0.245 8 I C 2.021 178.126 176.117 -0.021 0.000 1.102 8 I CA 0.968 62.261 61.300 -0.011 0.000 1.385 8 I CB -0.246 37.749 38.000 -0.008 0.000 1.064 8 I HN 0.130 nan 8.210 nan 0.000 0.414 9 L N 0.593 121.799 121.223 -0.028 0.000 2.042 9 L HA -0.234 4.106 4.340 -0.001 0.000 0.210 9 L C 2.887 179.739 176.870 -0.030 0.000 1.076 9 L CA 1.525 56.344 54.840 -0.035 0.000 0.749 9 L CB -0.936 41.095 42.059 -0.048 0.000 0.893 9 L HN 0.261 nan 8.230 nan 0.000 0.432 10 A N -0.116 122.689 122.820 -0.025 0.000 1.902 10 A HA -0.214 4.106 4.320 -0.001 0.000 0.217 10 A C 1.915 179.486 177.584 -0.022 0.000 1.181 10 A CA 1.914 53.938 52.037 -0.022 0.000 0.623 10 A CB -0.477 18.513 19.000 -0.017 0.000 0.818 10 A HN 0.347 nan 8.150 nan 0.000 0.443 11 D N -0.022 120.367 120.400 -0.020 0.000 2.144 11 D HA -0.089 4.550 4.640 -0.001 0.000 0.200 11 D C 1.809 178.094 176.300 -0.026 0.000 0.978 11 D CA 0.947 54.935 54.000 -0.021 0.000 0.833 11 D CB -0.307 40.483 40.800 -0.016 0.000 0.961 11 D HN 0.528 nan 8.370 nan 0.000 0.470 12 I N 1.209 121.763 120.570 -0.027 0.000 2.179 12 I HA -0.215 3.955 4.170 -0.001 0.000 0.242 12 I C 2.331 178.427 176.117 -0.034 0.000 1.088 12 I CA 0.971 62.253 61.300 -0.031 0.000 1.357 12 I CB -0.117 37.865 38.000 -0.030 0.000 1.051 12 I HN -0.055 nan 8.210 nan 0.000 0.409 13 E N 0.859 121.040 120.200 -0.033 0.000 2.058 13 E HA -0.246 4.103 4.350 -0.001 0.000 0.194 13 E C 1.764 178.343 176.600 -0.036 0.000 0.997 13 E CA 1.521 57.901 56.400 -0.034 0.000 0.801 13 E CB -0.370 29.311 29.700 -0.030 0.000 0.746 13 E HN 0.508 nan 8.360 nan 0.000 0.450 14 D N 0.326 120.705 120.400 -0.034 0.000 2.097 14 D HA -0.109 4.530 4.640 -0.001 0.000 0.195 14 D C 2.017 178.291 176.300 -0.044 0.000 0.989 14 D CA 1.049 55.027 54.000 -0.036 0.000 0.827 14 D CB -0.459 40.322 40.800 -0.030 0.000 0.966 14 D HN 0.004 nan 8.370 nan 0.000 0.456 15 S N 0.080 115.753 115.700 -0.045 0.000 2.359 15 S HA -0.220 4.249 4.470 -0.001 0.000 0.224 15 S C 1.890 176.449 174.600 -0.067 0.000 1.035 15 S CA 1.387 59.554 58.200 -0.055 0.000 1.018 15 S CB -0.097 63.073 63.200 -0.050 0.000 0.876 15 S HN 0.245 nan 8.310 nan 0.000 0.448 16 Q N 0.384 120.149 119.800 -0.059 0.000 2.084 16 Q HA -0.100 4.240 4.340 -0.001 0.000 0.202 16 Q C 2.089 178.048 176.000 -0.068 0.000 0.978 16 Q CA 1.572 57.337 55.803 -0.063 0.000 0.844 16 Q CB -0.266 28.442 28.738 -0.050 0.000 0.898 16 Q HN 0.514 nan 8.270 nan 0.000 0.426 17 N N 0.771 119.435 118.700 -0.059 0.000 2.120 17 N HA -0.160 4.580 4.740 -0.001 0.000 0.188 17 N C 1.473 176.939 175.510 -0.074 0.000 1.024 17 N CA 1.219 54.234 53.050 -0.060 0.000 0.852 17 N CB -0.119 38.338 38.487 -0.049 0.000 1.003 17 N HN 0.342 nan 8.380 nan 0.000 0.424 18 E N 0.398 120.551 120.200 -0.077 0.000 2.072 18 E HA -0.054 4.296 4.350 -0.001 0.000 0.191 18 E C 2.042 178.569 176.600 -0.122 0.000 0.985 18 E CA 0.535 56.880 56.400 -0.092 0.000 0.801 18 E CB -0.078 29.574 29.700 -0.080 0.000 0.750 18 E HN 0.338 nan 8.360 nan 0.000 0.452 19 I N 1.387 121.880 120.570 -0.129 0.000 2.179 19 I HA -0.283 3.886 4.170 -0.001 0.000 0.242 19 I C 2.262 178.286 176.117 -0.155 0.000 1.088 19 I CA 1.324 62.523 61.300 -0.168 0.000 1.357 19 I CB -0.219 37.678 38.000 -0.171 0.000 1.051 19 I HN 0.094 nan 8.210 nan 0.000 0.409 20 E N 0.097 120.227 120.200 -0.117 0.000 2.085 20 E HA -0.295 4.055 4.350 -0.001 0.000 0.194 20 E C 2.081 178.616 176.600 -0.109 0.000 0.994 20 E CA 1.525 57.866 56.400 -0.098 0.000 0.801 20 E CB -0.161 29.495 29.700 -0.073 0.000 0.743 20 E HN 0.328 nan 8.360 nan 0.000 0.453 21 M N 0.562 120.091 119.600 -0.119 0.000 2.117 21 M HA -0.121 4.359 4.480 -0.001 0.000 0.262 21 M C 1.859 178.040 176.300 -0.199 0.000 1.065 21 M CA 1.503 56.719 55.300 -0.138 0.000 1.114 21 M CB -0.068 32.455 32.600 -0.128 0.000 1.361 21 M HN 0.038 nan 8.290 nan 0.000 0.408 22 L N -0.840 120.255 121.223 -0.214 0.000 2.093 22 L HA -0.185 4.155 4.340 -0.001 0.000 0.208 22 L C 2.284 179.020 176.870 -0.224 0.000 1.085 22 L CA 0.915 55.590 54.840 -0.274 0.000 0.755 22 L CB -0.715 41.201 42.059 -0.238 0.000 0.904 22 L HN 0.342 nan 8.230 nan 0.000 0.435 23 L N -0.144 120.976 121.223 -0.172 0.000 2.046 23 L HA -0.258 4.081 4.340 -0.001 0.000 0.208 23 L C 2.704 179.531 176.870 -0.071 0.000 1.077 23 L CA 1.436 56.214 54.840 -0.103 0.000 0.747 23 L CB -0.491 41.515 42.059 -0.089 0.000 0.896 23 L HN 0.255 nan 8.230 nan 0.000 0.432 24 K N 0.690 121.032 120.400 -0.097 0.000 2.026 24 K HA -0.178 4.142 4.320 -0.001 0.000 0.208 24 K C 2.144 178.691 176.600 -0.088 0.000 1.048 24 K CA 1.356 57.598 56.287 -0.076 0.000 0.929 24 K CB -0.128 32.324 32.500 -0.080 0.000 0.713 24 K HN 0.201 nan 8.250 nan 0.000 0.439 25 L N 0.367 121.469 121.223 -0.200 0.000 2.131 25 L HA -0.134 4.205 4.340 -0.001 0.000 0.210 25 L C 2.385 179.217 176.870 -0.064 0.000 1.092 25 L CA 1.157 55.817 54.840 -0.300 0.000 0.759 25 L CB -0.363 41.138 42.059 -0.931 0.000 0.903 25 L HN 0.299 nan 8.230 nan 0.000 0.435 26 A N -1.330 121.484 122.820 -0.010 0.000 2.218 26 A HA -0.024 4.295 4.320 -0.001 0.000 0.209 26 A C 0.796 178.469 177.584 0.147 0.000 1.168 26 A CA -0.013 52.134 52.037 0.185 0.000 0.804 26 A CB -0.192 18.934 19.000 0.211 0.000 0.834 26 A HN 0.561 nan 8.150 nan 0.000 0.482 27 N N -0.680 118.068 118.700 0.081 0.000 2.725 27 N HA -0.140 4.600 4.740 -0.001 0.000 0.251 27 N C -0.843 174.716 175.510 0.082 0.000 1.031 27 N CA 1.050 54.141 53.050 0.068 0.000 0.720 27 N CB -1.232 37.298 38.487 0.071 0.000 0.930 27 N HN 0.533 nan 8.380 nan 0.000 0.543 28 L N 0.005 121.280 121.223 0.085 0.000 2.370 28 L HA 0.426 4.766 4.340 -0.001 0.000 0.266 28 L C 0.841 177.757 176.870 0.076 0.000 1.002 28 L CA -0.768 54.139 54.840 0.112 0.000 0.818 28 L CB 1.991 44.164 42.059 0.190 0.000 1.325 28 L HN 0.165 nan 8.230 nan 0.000 0.418 29 S N 1.025 116.773 115.700 0.081 0.000 2.632 29 S HA 0.208 4.677 4.470 -0.001 0.000 0.267 29 S C 0.750 175.409 174.600 0.097 0.000 1.276 29 S CA -0.632 57.606 58.200 0.064 0.000 0.998 29 S CB 1.355 64.587 63.200 0.054 0.000 0.953 29 S HN 0.582 nan 8.310 nan 0.000 0.547 30 L N 2.434 123.698 121.223 0.069 0.000 2.079 30 L HA 0.124 4.464 4.340 -0.001 0.000 0.210 30 L C 2.347 179.316 176.870 0.165 0.000 1.081 30 L CA 2.458 57.360 54.840 0.103 0.000 0.752 30 L CB -1.506 40.579 42.059 0.044 0.000 0.896 30 L HN 0.995 nan 8.230 nan 0.000 0.433 31 G N -1.126 107.737 108.800 0.106 0.000 2.446 31 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.217 31 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.217 31 G C 1.289 176.249 174.900 0.100 0.000 1.168 31 G CA 0.871 46.025 45.100 0.089 0.000 0.771 31 G HN 0.424 nan 8.290 nan 0.000 0.551 32 D N 0.078 120.547 120.400 0.115 0.000 2.104 32 D HA -0.135 4.504 4.640 -0.001 0.000 0.194 32 D C 1.978 178.384 176.300 0.175 0.000 0.994 32 D CA 0.744 54.818 54.000 0.124 0.000 0.830 32 D CB -0.468 40.410 40.800 0.130 0.000 0.959 32 D HN 0.351 nan 8.370 nan 0.000 0.452 33 F N 1.500 121.511 119.950 0.102 0.000 2.095 33 F HA -0.229 4.297 4.527 -0.001 0.000 0.298 33 F C 2.129 178.002 175.800 0.123 0.000 1.104 33 F CA 1.282 59.362 58.000 0.133 0.000 1.232 33 F CB -0.052 38.949 39.000 0.001 0.000 0.987 33 F HN -0.154 nan 8.300 nan 0.000 0.475 34 I N 0.744 121.285 120.570 -0.048 0.000 2.226 34 I HA -0.223 3.946 4.170 -0.001 0.000 0.245 34 I C 2.305 178.346 176.117 -0.125 0.000 1.100 34 I CA 1.312 62.520 61.300 -0.153 0.000 1.374 34 I CB -1.379 36.634 38.000 0.022 0.000 1.057 34 I HN 0.258 nan 8.210 nan 0.000 0.413 35 E N 0.772 120.948 120.200 -0.041 0.000 2.110 35 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 35 E C 2.331 178.904 176.600 -0.043 0.000 0.988 35 E CA 1.083 57.466 56.400 -0.028 0.000 0.804 35 E CB -0.215 29.487 29.700 0.003 0.000 0.745 35 E HN 0.519 nan 8.360 nan 0.000 0.458 36 I N 0.985 121.532 120.570 -0.037 0.000 2.202 36 I HA -0.226 3.943 4.170 -0.001 0.000 0.242 36 I C 2.312 178.395 176.117 -0.058 0.000 1.091 36 I CA 0.915 62.191 61.300 -0.040 0.000 1.368 36 I CB -0.201 37.806 38.000 0.013 0.000 1.058 36 I HN -0.081 nan 8.210 nan 0.000 0.410 37 K N 1.301 121.623 120.400 -0.130 0.000 2.103 37 K HA -0.174 4.145 4.320 -0.001 0.000 0.207 37 K C 1.973 178.520 176.600 -0.089 0.000 1.048 37 K CA 1.416 57.616 56.287 -0.146 0.000 0.930 37 K CB -0.408 31.836 32.500 -0.425 0.000 0.716 37 K HN 0.502 nan 8.250 nan 0.000 0.444 38 R N -0.560 119.887 120.500 -0.088 0.000 2.310 38 R HA 0.074 4.413 4.340 -0.001 0.000 0.202 38 R C 0.914 177.192 176.300 -0.037 0.000 0.933 38 R CA 0.885 56.955 56.100 -0.051 0.000 1.054 38 R CB -0.001 30.273 30.300 -0.044 0.000 0.985 38 R HN 0.105 nan 8.270 nan 0.000 0.489 39 G N 0.340 109.115 108.800 -0.042 0.000 2.143 39 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.249 39 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.249 39 G C 0.621 175.502 174.900 -0.032 0.000 0.981 39 G CA 0.406 45.483 45.100 -0.037 0.000 0.665 39 G HN 0.387 nan 8.290 nan 0.000 0.528 40 S N -0.899 114.783 115.700 -0.030 0.000 2.503 40 S HA 0.400 4.869 4.470 -0.001 0.000 0.217 40 S C 0.841 175.428 174.600 -0.021 0.000 0.999 40 S CA 0.991 59.178 58.200 -0.022 0.000 0.914 40 S CB 0.190 63.380 63.200 -0.016 0.000 0.782 40 S HN 0.663 nan 8.310 nan 0.000 0.520 41 M N 2.098 121.682 119.600 -0.026 0.000 2.259 41 M HA 0.343 4.822 4.480 -0.001 0.000 0.304 41 M C -1.883 174.393 176.300 -0.040 0.000 1.019 41 M CA -0.708 54.578 55.300 -0.023 0.000 0.922 41 M CB 1.446 34.041 32.600 -0.008 0.000 1.600 41 M HN -0.166 nan 8.290 nan 0.000 0.433 42 D N 3.953 124.330 120.400 -0.038 0.000 2.423 42 D HA 0.085 4.725 4.640 -0.001 0.000 0.238 42 D C -0.141 176.116 176.300 -0.073 0.000 1.142 42 D CA 0.340 54.307 54.000 -0.055 0.000 0.884 42 D CB 0.640 41.415 40.800 -0.041 0.000 1.199 42 D HN 0.603 nan 8.370 nan 0.000 0.438 43 M N 3.297 122.828 119.600 -0.115 0.000 2.356 43 M HA 0.143 4.622 4.480 -0.001 0.000 0.348 43 M C -2.342 173.909 176.300 -0.081 0.000 1.595 43 M CA -0.923 54.286 55.300 -0.152 0.000 1.095 43 M CB 0.312 32.783 32.600 -0.215 0.000 1.963 43 M HN 0.054 nan 8.290 nan 0.000 0.459 44 P HA 0.066 nan 4.420 nan 0.000 0.268 44 P C -0.017 177.273 177.300 -0.016 0.000 1.205 44 P CA -0.173 62.919 63.100 -0.014 0.000 0.771 44 P CB 0.537 32.248 31.700 0.018 0.000 0.858 45 K N 1.937 122.330 120.400 -0.012 0.000 2.209 45 K HA -0.051 4.268 4.320 -0.001 0.000 0.204 45 K C 1.852 178.450 176.600 -0.003 0.000 1.048 45 K CA 1.493 57.772 56.287 -0.013 0.000 0.940 45 K CB -0.933 31.561 32.500 -0.011 0.000 0.729 45 K HN 0.663 nan 8.250 nan 0.000 0.451 46 G N 0.538 109.346 108.800 0.014 0.000 3.042 46 G HA2 0.071 4.031 3.960 -0.001 0.000 0.212 46 G HA3 0.071 4.031 3.960 -0.001 0.000 0.212 46 G C 0.203 175.135 174.900 0.054 0.000 1.166 46 G CA -0.280 44.837 45.100 0.029 0.000 0.767 46 G HN 0.009 nan 8.290 nan 0.000 0.546 47 V N 1.437 121.384 119.914 0.055 0.000 2.455 47 V HA 0.093 4.212 4.120 -0.001 0.000 0.273 47 V C 0.320 176.461 176.094 0.079 0.000 1.045 47 V CA -0.920 61.445 62.300 0.109 0.000 0.976 47 V CB 0.709 32.600 31.823 0.115 0.000 0.993 47 V HN 0.357 nan 8.190 nan 0.000 0.475 48 N N 4.005 122.765 118.700 0.100 0.000 2.468 48 N HA 0.005 4.745 4.740 -0.001 0.000 0.265 48 N C 1.092 176.628 175.510 0.043 0.000 1.199 48 N CA 0.173 53.191 53.050 -0.054 0.000 0.928 48 N CB 0.704 38.928 38.487 -0.438 0.000 1.059 48 N HN 0.674 nan 8.380 nan 0.000 0.467 49 E N 2.471 122.671 120.200 0.001 0.000 2.077 49 E HA -0.211 4.138 4.350 -0.001 0.000 0.193 49 E C 1.560 178.238 176.600 0.129 0.000 0.989 49 E CA 1.432 57.872 56.400 0.066 0.000 0.800 49 E CB -0.054 29.651 29.700 0.009 0.000 0.746 49 E HN 0.764 nan 8.360 nan 0.000 0.452 50 A N 0.694 123.529 122.820 0.024 0.000 1.898 50 A HA -0.123 4.197 4.320 -0.001 0.000 0.216 50 A C 1.955 179.650 177.584 0.185 0.000 1.181 50 A CA 0.885 52.955 52.037 0.056 0.000 0.620 50 A CB -0.810 18.170 19.000 -0.034 0.000 0.819 50 A HN 0.226 nan 8.150 nan 0.000 0.442 51 F N -1.727 118.280 119.950 0.095 0.000 2.095 51 F HA -0.219 4.307 4.527 -0.001 0.000 0.298 51 F C 2.198 178.063 175.800 0.109 0.000 1.104 51 F CA 1.277 59.324 58.000 0.080 0.000 1.232 51 F CB -0.357 38.691 39.000 0.080 0.000 0.987 51 F HN 0.357 nan 8.300 nan 0.000 0.475 52 F N 1.206 121.308 119.950 0.252 0.000 2.134 52 F HA -0.227 4.299 4.527 -0.000 0.000 0.299 52 F C 2.427 178.341 175.800 0.190 0.000 1.097 52 F CA 1.974 60.102 58.000 0.212 0.000 1.264 52 F CB -0.738 38.375 39.000 0.189 0.000 1.001 52 F HN -0.218 nan 8.300 nan 0.000 0.479 53 T N -0.293 114.448 114.554 0.311 0.000 2.746 53 T HA -0.269 4.080 4.350 -0.001 0.000 0.267 53 T C 1.870 176.611 174.700 0.068 0.000 1.039 53 T CA 1.682 63.893 62.100 0.185 0.000 1.142 53 T CB -0.377 68.594 68.868 0.171 0.000 0.866 53 T HN 0.396 nan 8.240 nan 0.000 0.444 54 Q N 0.105 119.952 119.800 0.078 0.000 2.084 54 Q HA -0.096 4.244 4.340 -0.001 0.000 0.202 54 Q C 2.302 178.262 176.000 -0.068 0.000 0.978 54 Q CA 1.105 56.925 55.803 0.029 0.000 0.844 54 Q CB -0.262 28.524 28.738 0.080 0.000 0.898 54 Q HN 0.388 nan 8.270 nan 0.000 0.426 55 L N 0.308 121.451 121.223 -0.133 0.000 2.012 55 L HA -0.176 4.163 4.340 -0.001 0.000 0.210 55 L C 2.117 178.729 176.870 -0.431 0.000 1.073 55 L CA 2.136 56.777 54.840 -0.333 0.000 0.748 55 L CB -0.781 41.007 42.059 -0.450 0.000 0.891 55 L HN 0.095 nan 8.230 nan 0.000 0.431 56 S N -0.317 115.198 115.700 -0.307 0.000 2.370 56 S HA -0.224 4.246 4.470 -0.001 0.000 0.226 56 S C 1.771 176.342 174.600 -0.048 0.000 1.033 56 S CA 1.694 59.852 58.200 -0.071 0.000 1.011 56 S CB -0.413 62.831 63.200 0.074 0.000 0.852 56 S HN 0.595 nan 8.310 nan 0.000 0.457 57 E N 0.520 120.692 120.200 -0.047 0.000 2.110 57 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 57 E C 2.154 178.722 176.600 -0.054 0.000 0.988 57 E CA 1.048 57.432 56.400 -0.026 0.000 0.804 57 E CB -0.083 29.612 29.700 -0.009 0.000 0.745 57 E HN 0.324 nan 8.360 nan 0.000 0.458 58 E N 0.512 120.652 120.200 -0.100 0.000 2.107 58 E HA -0.112 4.238 4.350 -0.001 0.000 0.191 58 E C 1.929 178.459 176.600 -0.118 0.000 0.982 58 E CA 0.556 56.892 56.400 -0.106 0.000 0.809 58 E CB 0.016 29.639 29.700 -0.127 0.000 0.756 58 E HN 0.019 nan 8.360 nan 0.000 0.459 59 V N 1.374 121.186 119.914 -0.170 0.000 2.343 59 V HA -0.214 3.905 4.120 -0.001 0.000 0.247 59 V C 2.154 178.223 176.094 -0.042 0.000 1.051 59 V CA 1.962 64.181 62.300 -0.134 0.000 1.036 59 V CB -0.482 31.226 31.823 -0.193 0.000 0.654 59 V HN 0.257 nan 8.190 nan 0.000 0.451 60 E N 0.045 120.234 120.200 -0.019 0.000 2.110 60 E HA -0.219 4.130 4.350 -0.001 0.000 0.193 60 E C 2.299 178.894 176.600 -0.009 0.000 0.988 60 E CA 1.127 57.529 56.400 0.004 0.000 0.804 60 E CB -0.389 29.320 29.700 0.016 0.000 0.745 60 E HN 0.539 nan 8.360 nan 0.000 0.458 61 R N 0.632 121.118 120.500 -0.023 0.000 2.081 61 R HA -0.150 4.190 4.340 -0.001 0.000 0.235 61 R C 2.427 178.712 176.300 -0.024 0.000 1.131 61 R CA 1.083 57.170 56.100 -0.022 0.000 0.960 61 R CB -0.317 29.966 30.300 -0.029 0.000 0.856 61 R HN 0.135 nan 8.270 nan 0.000 0.436 62 L N 1.549 122.752 121.223 -0.034 0.000 2.017 62 L HA -0.148 4.192 4.340 -0.001 0.000 0.208 62 L C 1.850 178.709 176.870 -0.019 0.000 1.073 62 L CA 1.908 56.728 54.840 -0.032 0.000 0.745 62 L CB -0.347 41.685 42.059 -0.045 0.000 0.894 62 L HN 0.060 nan 8.230 nan 0.000 0.432 63 K N -0.407 119.987 120.400 -0.011 0.000 2.063 63 K HA -0.194 4.126 4.320 -0.001 0.000 0.208 63 K C 2.009 178.608 176.600 -0.001 0.000 1.048 63 K CA 1.981 58.267 56.287 -0.001 0.000 0.928 63 K CB -0.203 32.302 32.500 0.010 0.000 0.713 63 K HN 0.456 nan 8.250 nan 0.000 0.442 64 E N 0.676 120.875 120.200 -0.002 0.000 2.150 64 E HA -0.130 4.219 4.350 -0.001 0.000 0.193 64 E C 1.971 178.569 176.600 -0.003 0.000 0.985 64 E CA 0.727 57.127 56.400 -0.000 0.000 0.814 64 E CB 0.001 29.701 29.700 0.000 0.000 0.752 64 E HN 0.206 nan 8.360 nan 0.000 0.466 65 L N 0.519 121.738 121.223 -0.007 0.000 2.056 65 L HA -0.181 4.159 4.340 -0.001 0.000 0.207 65 L C 2.354 179.219 176.870 -0.008 0.000 1.078 65 L CA 0.977 55.812 54.840 -0.009 0.000 0.749 65 L CB -0.284 41.767 42.059 -0.015 0.000 0.901 65 L HN 0.172 nan 8.230 nan 0.000 0.433 66 I N -0.172 120.392 120.570 -0.009 0.000 2.252 66 I HA -0.295 3.874 4.170 -0.001 0.000 0.245 66 I C 2.270 178.384 176.117 -0.004 0.000 1.102 66 I CA 1.373 62.668 61.300 -0.009 0.000 1.385 66 I CB -0.374 37.620 38.000 -0.009 0.000 1.064 66 I HN 0.332 nan 8.210 nan 0.000 0.414 67 N N 1.172 119.872 118.700 -0.001 0.000 2.104 67 N HA -0.183 4.556 4.740 -0.001 0.000 0.190 67 N C 1.813 177.325 175.510 0.004 0.000 1.024 67 N CA 1.685 54.736 53.050 0.003 0.000 0.853 67 N CB -0.071 38.419 38.487 0.005 0.000 1.008 67 N HN 0.335 nan 8.380 nan 0.000 0.424 68 A N 0.115 122.937 122.820 0.004 0.000 1.898 68 A HA -0.067 4.253 4.320 -0.001 0.000 0.216 68 A C 2.110 179.699 177.584 0.008 0.000 1.181 68 A CA 1.134 53.175 52.037 0.007 0.000 0.620 68 A CB -0.871 18.133 19.000 0.006 0.000 0.819 68 A HN 0.389 nan 8.150 nan 0.000 0.442 69 L N 0.600 121.824 121.223 0.002 0.000 2.042 69 L HA -0.177 4.163 4.340 -0.001 0.000 0.210 69 L C 1.971 178.842 176.870 0.003 0.000 1.076 69 L CA 2.588 57.428 54.840 -0.000 0.000 0.749 69 L CB -0.916 41.136 42.059 -0.012 0.000 0.893 69 L HN 0.504 nan 8.230 nan 0.000 0.432 70 N N -0.591 118.110 118.700 0.002 0.000 2.188 70 N HA -0.192 4.547 4.740 -0.001 0.000 0.184 70 N C 1.780 177.296 175.510 0.009 0.000 1.018 70 N CA 1.382 54.434 53.050 0.004 0.000 0.858 70 N CB -0.033 38.456 38.487 0.003 0.000 0.989 70 N HN 0.351 nan 8.380 nan 0.000 0.426 71 K N -0.073 120.334 120.400 0.012 0.000 2.097 71 K HA -0.054 4.265 4.320 -0.001 0.000 0.206 71 K C 1.891 178.504 176.600 0.022 0.000 1.049 71 K CA 1.037 57.333 56.287 0.016 0.000 0.933 71 K CB -0.108 32.401 32.500 0.015 0.000 0.717 71 K HN 0.294 nan 8.250 nan 0.000 0.442 72 I N 1.374 121.959 120.570 0.026 0.000 2.226 72 I HA -0.279 3.891 4.170 -0.001 0.000 0.245 72 I C 2.555 178.694 176.117 0.036 0.000 1.100 72 I CA 1.120 62.443 61.300 0.038 0.000 1.374 72 I CB -0.216 37.811 38.000 0.046 0.000 1.057 72 I HN 0.142 nan 8.210 nan 0.000 0.413 73 K N 1.733 122.148 120.400 0.025 0.000 2.211 73 K HA -0.213 4.106 4.320 -0.001 0.000 0.204 73 K C 1.922 178.531 176.600 0.015 0.000 1.047 73 K CA 1.408 57.707 56.287 0.020 0.000 0.935 73 K CB 0.012 32.518 32.500 0.009 0.000 0.728 73 K HN 0.301 nan 8.250 nan 0.000 0.452 74 K N -0.548 119.860 120.400 0.014 0.000 2.211 74 K HA -0.114 4.205 4.320 -0.001 0.000 0.204 74 K C 1.983 178.587 176.600 0.006 0.000 1.047 74 K CA 1.160 57.453 56.287 0.010 0.000 0.935 74 K CB -0.186 32.322 32.500 0.013 0.000 0.728 74 K HN 0.298 nan 8.250 nan 0.000 0.452 75 G N 0.928 109.736 108.800 0.014 0.000 2.509 75 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.218 75 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.218 75 G C 1.249 176.146 174.900 -0.005 0.000 1.124 75 G CA 0.322 45.429 45.100 0.012 0.000 0.776 75 G HN 0.145 nan 8.290 nan 0.000 0.547 76 L N 0.154 121.375 121.223 -0.004 0.000 2.592 76 L HA 0.339 4.678 4.340 -0.001 0.000 0.227 76 L C 0.715 177.557 176.870 -0.047 0.000 1.127 76 L CA -0.389 54.440 54.840 -0.018 0.000 0.884 76 L CB -0.047 42.017 42.059 0.009 0.000 1.065 76 L HN 0.071 nan 8.230 nan 0.000 0.457 77 L N 0.397 121.594 121.223 -0.044 0.000 2.461 77 L HA 0.141 4.480 4.340 -0.001 0.000 0.272 77 L C -0.082 176.706 176.870 -0.137 0.000 1.197 77 L CA 0.063 54.865 54.840 -0.063 0.000 0.836 77 L CB 1.258 43.300 42.059 -0.028 0.000 1.105 77 L HN -0.187 nan 8.230 nan 0.000 0.477 78 V N 4.710 124.492 119.914 -0.219 0.000 2.444 78 V HA 0.383 4.502 4.120 -0.001 0.000 0.294 78 V C -0.122 175.690 176.094 -0.470 0.000 1.022 78 V CA -0.338 61.643 62.300 -0.532 0.000 0.850 78 V CB 0.619 32.012 31.823 -0.716 0.000 0.992 78 V HN 0.746 nan 8.190 nan 0.000 0.426 79 F N 4.918 124.873 119.950 0.008 0.000 3.043 79 F HA -0.193 4.333 4.527 -0.001 0.000 0.290 79 F C 1.623 177.427 175.800 0.008 0.000 0.844 79 F CA 0.634 58.638 58.000 0.007 0.000 1.184 79 F CB -1.709 37.295 39.000 0.006 0.000 1.246 79 F HN 1.131 nan 8.300 nan 0.000 0.536 80 G N -0.355 108.507 108.800 0.103 0.000 2.162 80 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.260 80 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.260 80 G C 0.118 175.051 174.900 0.056 0.000 0.976 80 G CA 0.581 45.722 45.100 0.068 0.000 0.655 80 G HN 0.933 nan 8.290 nan 0.000 0.533 81 S N 0.000 115.734 115.700 0.057 0.000 2.498 81 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 81 S CA 0.000 58.229 58.200 0.048 0.000 1.107 81 S CB 0.000 63.250 63.200 0.084 0.000 0.593 81 S HN 0.000 nan 8.310 nan 0.000 0.517