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_B DATA FIRST_RESID 0 DATA SEQUENCE HMFEKIRKIL ADIEDSQNEI EMLLKLANLS LGDFIEIKRG SMDMPKGVNE DATA SEQUENCE AFFTQLSEEV ERLKELINAL NKIKKGLLVF GS 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.341 175.328 0.021 0.000 0.993 0 H CA 0.000 56.040 56.048 -0.013 0.000 1.023 0 H CB 0.000 29.736 29.762 -0.044 0.000 1.292 1 M N 0.658 120.262 119.600 0.006 0.000 2.080 1 M HA -0.131 4.349 4.480 0.000 0.000 0.260 1 M C 1.260 177.722 176.300 0.269 0.000 1.068 1 M CA 2.057 57.358 55.300 0.003 0.000 1.109 1 M CB -0.060 32.479 32.600 -0.102 0.000 1.342 1 M HN 0.316 nan 8.290 nan 0.000 0.405 2 F N 0.964 120.915 119.950 0.001 0.000 2.259 2 F HA -0.083 4.444 4.527 -0.000 0.000 0.298 2 F C 2.270 178.079 175.800 0.015 0.000 1.088 2 F CA 1.125 59.127 58.000 0.003 0.000 1.358 2 F CB -1.141 37.861 39.000 0.002 0.000 1.040 2 F HN 0.300 nan 8.300 nan 0.000 0.505 3 E N 0.244 120.577 120.200 0.221 0.000 2.077 3 E HA -0.204 4.146 4.350 0.000 0.000 0.193 3 E C 2.096 178.757 176.600 0.102 0.000 0.989 3 E CA 1.197 57.675 56.400 0.130 0.000 0.800 3 E CB -0.124 29.638 29.700 0.104 0.000 0.746 3 E HN 0.372 nan 8.360 nan 0.000 0.452 4 K N 0.472 120.944 120.400 0.120 0.000 2.057 4 K HA -0.105 4.215 4.320 0.000 0.000 0.207 4 K C 2.157 178.795 176.600 0.063 0.000 1.049 4 K CA 0.996 57.336 56.287 0.089 0.000 0.931 4 K CB -0.083 32.478 32.500 0.101 0.000 0.714 4 K HN 0.121 nan 8.250 nan 0.000 0.440 5 I N 0.828 121.441 120.570 0.071 0.000 2.179 5 I HA -0.278 3.892 4.170 0.000 0.000 0.242 5 I C 2.386 178.501 176.117 -0.003 0.000 1.088 5 I CA 1.256 62.568 61.300 0.021 0.000 1.357 5 I CB -0.228 37.763 38.000 -0.014 0.000 1.051 5 I HN 0.133 nan 8.210 nan 0.000 0.409 6 R N 0.699 121.202 120.500 0.006 0.000 2.091 6 R HA -0.239 4.101 4.340 0.000 0.000 0.238 6 R C 2.303 178.604 176.300 0.003 0.000 1.136 6 R CA 1.548 57.645 56.100 -0.005 0.000 0.959 6 R CB -0.323 29.982 30.300 0.010 0.000 0.856 6 R HN 0.140 nan 8.270 nan 0.000 0.437 7 K N 1.343 121.753 120.400 0.016 0.000 2.057 7 K HA -0.084 4.236 4.320 0.000 0.000 0.207 7 K C 1.748 178.352 176.600 0.007 0.000 1.049 7 K CA 1.410 57.705 56.287 0.014 0.000 0.931 7 K CB -0.235 32.278 32.500 0.022 0.000 0.714 7 K HN 0.108 nan 8.250 nan 0.000 0.440 8 I N 0.637 121.211 120.570 0.007 0.000 2.286 8 I HA -0.269 3.901 4.170 0.000 0.000 0.248 8 I C 2.023 178.136 176.117 -0.008 0.000 1.115 8 I CA 1.021 62.322 61.300 0.001 0.000 1.392 8 I CB -0.245 37.757 38.000 0.003 0.000 1.065 8 I HN 0.120 nan 8.210 nan 0.000 0.418 9 L N 0.484 121.699 121.223 -0.014 0.000 2.046 9 L HA -0.201 4.139 4.340 0.000 0.000 0.208 9 L C 2.893 179.753 176.870 -0.017 0.000 1.077 9 L CA 1.373 56.200 54.840 -0.021 0.000 0.747 9 L CB -0.912 41.127 42.059 -0.033 0.000 0.896 9 L HN 0.250 nan 8.230 nan 0.000 0.432 10 A N -0.025 122.788 122.820 -0.012 0.000 1.902 10 A HA -0.223 4.097 4.320 0.000 0.000 0.217 10 A C 1.922 179.501 177.584 -0.009 0.000 1.181 10 A CA 1.978 54.010 52.037 -0.010 0.000 0.623 10 A CB -0.467 18.530 19.000 -0.005 0.000 0.818 10 A HN 0.350 nan 8.150 nan 0.000 0.443 11 D N -0.078 120.318 120.400 -0.006 0.000 2.144 11 D HA -0.072 4.568 4.640 0.000 0.000 0.200 11 D C 1.849 178.143 176.300 -0.010 0.000 0.978 11 D CA 0.907 54.903 54.000 -0.006 0.000 0.833 11 D CB -0.306 40.493 40.800 -0.002 0.000 0.961 11 D HN 0.523 nan 8.370 nan 0.000 0.470 12 I N 0.752 121.316 120.570 -0.011 0.000 2.226 12 I HA -0.265 3.905 4.170 0.000 0.000 0.245 12 I C 2.388 178.495 176.117 -0.017 0.000 1.100 12 I CA 1.013 62.304 61.300 -0.014 0.000 1.374 12 I CB -0.106 37.885 38.000 -0.015 0.000 1.057 12 I HN -0.074 nan 8.210 nan 0.000 0.413 13 E N 1.445 121.635 120.200 -0.017 0.000 2.085 13 E HA -0.258 4.093 4.350 0.000 0.000 0.194 13 E C 1.684 178.273 176.600 -0.018 0.000 0.994 13 E CA 1.804 58.193 56.400 -0.018 0.000 0.801 13 E CB -0.140 29.550 29.700 -0.017 0.000 0.743 13 E HN 0.363 nan 8.360 nan 0.000 0.453 14 D N -0.618 119.772 120.400 -0.016 0.000 2.117 14 D HA -0.132 4.508 4.640 0.000 0.000 0.197 14 D C 1.956 178.244 176.300 -0.020 0.000 0.987 14 D CA 1.382 55.373 54.000 -0.016 0.000 0.829 14 D CB -0.643 40.150 40.800 -0.012 0.000 0.961 14 D HN 0.158 nan 8.370 nan 0.000 0.460 15 S N 0.037 115.725 115.700 -0.020 0.000 2.359 15 S HA -0.205 4.265 4.470 0.000 0.000 0.224 15 S C 1.882 176.462 174.600 -0.034 0.000 1.035 15 S CA 1.323 59.508 58.200 -0.025 0.000 1.018 15 S CB -0.073 63.115 63.200 -0.021 0.000 0.876 15 S HN 0.243 nan 8.310 nan 0.000 0.448 16 Q N 0.533 120.314 119.800 -0.031 0.000 2.061 16 Q HA -0.113 4.227 4.340 0.000 0.000 0.204 16 Q C 2.106 178.082 176.000 -0.040 0.000 0.984 16 Q CA 1.628 57.409 55.803 -0.036 0.000 0.846 16 Q CB -0.303 28.417 28.738 -0.029 0.000 0.902 16 Q HN 0.504 nan 8.270 nan 0.000 0.421 17 N N 0.466 119.146 118.700 -0.033 0.000 2.104 17 N HA -0.166 4.574 4.740 0.000 0.000 0.190 17 N C 1.599 177.086 175.510 -0.037 0.000 1.024 17 N CA 1.077 54.108 53.050 -0.032 0.000 0.853 17 N CB -0.171 38.302 38.487 -0.024 0.000 1.008 17 N HN 0.253 nan 8.380 nan 0.000 0.424 18 E N 0.816 120.993 120.200 -0.038 0.000 2.051 18 E HA -0.070 4.280 4.350 0.000 0.000 0.192 18 E C 2.271 178.833 176.600 -0.064 0.000 0.991 18 E CA 0.501 56.876 56.400 -0.041 0.000 0.799 18 E CB -0.328 29.350 29.700 -0.036 0.000 0.748 18 E HN 0.420 nan 8.360 nan 0.000 0.449 19 I N 1.333 121.855 120.570 -0.080 0.000 2.208 19 I HA -0.267 3.903 4.170 0.000 0.000 0.245 19 I C 2.337 178.381 176.117 -0.122 0.000 1.097 19 I CA 1.200 62.426 61.300 -0.123 0.000 1.363 19 I CB -0.262 37.664 38.000 -0.123 0.000 1.051 19 I HN 0.093 nan 8.210 nan 0.000 0.413 20 E N 0.171 120.318 120.200 -0.087 0.000 2.085 20 E HA -0.298 4.052 4.350 0.000 0.000 0.194 20 E C 2.096 178.646 176.600 -0.084 0.000 0.994 20 E CA 1.588 57.940 56.400 -0.080 0.000 0.801 20 E CB -0.188 29.478 29.700 -0.057 0.000 0.743 20 E HN 0.335 nan 8.360 nan 0.000 0.453 21 M N 0.782 120.341 119.600 -0.068 0.000 2.132 21 M HA -0.117 4.363 4.480 0.000 0.000 0.263 21 M C 1.882 178.133 176.300 -0.080 0.000 1.065 21 M CA 1.474 56.740 55.300 -0.057 0.000 1.122 21 M CB -0.159 32.423 32.600 -0.029 0.000 1.365 21 M HN 0.033 nan 8.290 nan 0.000 0.411 22 L N -0.732 120.436 121.223 -0.093 0.000 2.017 22 L HA -0.233 4.107 4.340 0.000 0.000 0.208 22 L C 2.373 179.072 176.870 -0.284 0.000 1.073 22 L CA 1.264 56.028 54.840 -0.126 0.000 0.745 22 L CB -0.888 41.103 42.059 -0.113 0.000 0.894 22 L HN 0.351 nan 8.230 nan 0.000 0.432 23 L N -0.309 120.764 121.223 -0.250 0.000 2.083 23 L HA -0.231 4.109 4.340 0.000 0.000 0.209 23 L C 2.711 179.443 176.870 -0.231 0.000 1.083 23 L CA 1.261 55.947 54.840 -0.257 0.000 0.752 23 L CB -0.507 41.441 42.059 -0.184 0.000 0.899 23 L HN 0.261 nan 8.230 nan 0.000 0.433 24 K N 0.753 121.048 120.400 -0.174 0.000 2.009 24 K HA -0.196 4.125 4.320 0.000 0.000 0.210 24 K C 2.129 178.617 176.600 -0.186 0.000 1.049 24 K CA 1.500 57.705 56.287 -0.136 0.000 0.929 24 K CB -0.113 32.334 32.500 -0.088 0.000 0.714 24 K HN 0.218 nan 8.250 nan 0.000 0.440 25 L N 0.089 121.167 121.223 -0.242 0.000 2.156 25 L HA -0.082 4.258 4.340 0.000 0.000 0.208 25 L C 2.449 178.963 176.870 -0.593 0.000 1.095 25 L CA 0.980 55.664 54.840 -0.261 0.000 0.770 25 L CB -0.311 41.701 42.059 -0.079 0.000 0.914 25 L HN 0.282 nan 8.230 nan 0.000 0.439 26 A N -0.791 121.442 122.820 -0.978 0.000 2.123 26 A HA -0.117 4.203 4.320 0.000 0.000 0.214 26 A C 1.039 178.408 177.584 -0.358 0.000 1.152 26 A CA 0.688 52.086 52.037 -1.066 0.000 0.728 26 A CB -0.323 18.088 19.000 -0.982 0.000 0.814 26 A HN 0.567 nan 8.150 nan 0.000 0.464 27 N N -1.452 117.096 118.700 -0.255 0.000 2.756 27 N HA -0.118 4.622 4.740 0.000 0.000 0.248 27 N C -0.740 174.732 175.510 -0.064 0.000 1.062 27 N CA 1.124 54.104 53.050 -0.116 0.000 0.696 27 N CB -1.741 36.708 38.487 -0.063 0.000 0.946 27 N HN 0.616 nan 8.380 nan 0.000 0.548 28 L N -2.767 118.409 121.223 -0.077 0.000 2.479 28 L HA 0.828 5.168 4.340 0.000 0.000 0.255 28 L C 0.423 177.274 176.870 -0.031 0.000 1.026 28 L CA -1.230 53.600 54.840 -0.017 0.000 0.842 28 L CB 0.674 42.766 42.059 0.055 0.000 1.444 28 L HN 0.143 nan 8.230 nan 0.000 0.409 29 S N 0.086 115.788 115.700 0.003 0.000 2.632 29 S HA 0.437 4.907 4.470 0.000 0.000 0.267 29 S C 1.004 175.618 174.600 0.022 0.000 1.276 29 S CA -0.292 57.907 58.200 -0.002 0.000 0.998 29 S CB 0.905 64.110 63.200 0.009 0.000 0.953 29 S HN 0.825 nan 8.310 nan 0.000 0.547 30 L N 2.331 123.560 121.223 0.010 0.000 2.046 30 L HA 0.148 4.488 4.340 0.000 0.000 0.208 30 L C 2.358 179.292 176.870 0.106 0.000 1.077 30 L CA 2.479 57.349 54.840 0.050 0.000 0.747 30 L CB -1.551 40.517 42.059 0.016 0.000 0.896 30 L HN 0.991 nan 8.230 nan 0.000 0.432 31 G N -1.246 107.589 108.800 0.059 0.000 2.422 31 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 31 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 31 G C 1.260 176.193 174.900 0.055 0.000 1.146 31 G CA 0.827 45.956 45.100 0.048 0.000 0.769 31 G HN 0.415 nan 8.290 nan 0.000 0.547 32 D N 0.200 120.642 120.400 0.070 0.000 2.092 32 D HA -0.137 4.503 4.640 0.000 0.000 0.193 32 D C 1.972 178.346 176.300 0.123 0.000 0.994 32 D CA 0.720 54.772 54.000 0.086 0.000 0.828 32 D CB -0.530 40.326 40.800 0.093 0.000 0.963 32 D HN 0.283 nan 8.370 nan 0.000 0.450 33 F N 1.603 121.546 119.950 -0.012 0.000 2.091 33 F HA -0.217 4.310 4.527 0.000 0.000 0.299 33 F C 2.083 177.880 175.800 -0.005 0.000 1.103 33 F CA 1.197 59.151 58.000 -0.077 0.000 1.228 33 F CB -0.193 38.647 39.000 -0.267 0.000 0.984 33 F HN -0.133 nan 8.300 nan 0.000 0.477 34 I N 0.595 121.072 120.570 -0.155 0.000 2.226 34 I HA -0.214 3.956 4.170 0.000 0.000 0.245 34 I C 2.289 178.305 176.117 -0.168 0.000 1.100 34 I CA 1.305 62.469 61.300 -0.227 0.000 1.374 34 I CB -1.369 36.610 38.000 -0.035 0.000 1.057 34 I HN 0.218 nan 8.210 nan 0.000 0.413 35 E N 0.652 120.809 120.200 -0.072 0.000 2.150 35 E HA -0.115 4.235 4.350 0.000 0.000 0.193 35 E C 2.340 178.919 176.600 -0.035 0.000 0.985 35 E CA 0.877 57.254 56.400 -0.038 0.000 0.814 35 E CB -0.166 29.532 29.700 -0.004 0.000 0.752 35 E HN 0.508 nan 8.360 nan 0.000 0.466 36 I N 1.106 121.667 120.570 -0.014 0.000 2.252 36 I HA -0.235 3.935 4.170 0.000 0.000 0.245 36 I C 2.238 178.344 176.117 -0.018 0.000 1.102 36 I CA 0.966 62.286 61.300 0.034 0.000 1.385 36 I CB -0.166 37.962 38.000 0.213 0.000 1.064 36 I HN -0.068 nan 8.210 nan 0.000 0.414 37 K N 0.924 121.248 120.400 -0.127 0.000 2.147 37 K HA -0.113 4.207 4.320 0.000 0.000 0.205 37 K C 2.022 178.568 176.600 -0.091 0.000 1.049 37 K CA 1.234 57.431 56.287 -0.149 0.000 0.936 37 K CB -0.313 31.971 32.500 -0.360 0.000 0.722 37 K HN 0.382 nan 8.250 nan 0.000 0.446 38 R N -0.535 119.913 120.500 -0.086 0.000 2.299 38 R HA 0.003 4.343 4.340 0.000 0.000 0.197 38 R C 1.068 177.347 176.300 -0.034 0.000 0.971 38 R CA 0.587 56.656 56.100 -0.052 0.000 1.030 38 R CB 0.164 30.436 30.300 -0.046 0.000 0.932 38 R HN 0.385 nan 8.270 nan 0.000 0.477 39 G N 0.574 109.354 108.800 -0.033 0.000 2.179 39 G HA2 -0.340 3.620 3.960 0.000 0.000 0.260 39 G HA3 -0.340 3.620 3.960 0.000 0.000 0.260 39 G C 0.938 175.827 174.900 -0.019 0.000 0.977 39 G CA 0.739 45.824 45.100 -0.025 0.000 0.641 39 G HN 0.481 nan 8.290 nan 0.000 0.533 40 S N -1.285 114.404 115.700 -0.018 0.000 2.446 40 S HA 0.435 4.905 4.470 0.000 0.000 0.225 40 S C 1.119 175.715 174.600 -0.006 0.000 1.016 40 S CA 1.080 59.273 58.200 -0.011 0.000 0.943 40 S CB 0.213 63.406 63.200 -0.010 0.000 0.786 40 S HN 0.812 nan 8.310 nan 0.000 0.508 41 M N 2.517 122.115 119.600 -0.003 0.000 2.294 41 M HA 0.395 4.875 4.480 0.000 0.000 0.335 41 M C -1.679 174.623 176.300 0.002 0.000 1.079 41 M CA -0.677 54.627 55.300 0.007 0.000 0.982 41 M CB 1.435 34.049 32.600 0.022 0.000 1.651 41 M HN -0.067 nan 8.290 nan 0.000 0.437 42 D N 3.999 124.399 120.400 -0.001 0.000 2.423 42 D HA 0.086 4.726 4.640 0.000 0.000 0.238 42 D C -0.165 176.130 176.300 -0.008 0.000 1.142 42 D CA 0.266 54.259 54.000 -0.011 0.000 0.884 42 D CB 0.629 41.423 40.800 -0.009 0.000 1.199 42 D HN 0.589 nan 8.370 nan 0.000 0.438 43 M N 3.136 122.712 119.600 -0.040 0.000 2.303 43 M HA 0.156 4.636 4.480 0.000 0.000 0.350 43 M C -2.353 173.942 176.300 -0.009 0.000 1.518 43 M CA -0.889 54.381 55.300 -0.051 0.000 1.070 43 M CB 0.385 32.901 32.600 -0.140 0.000 1.910 43 M HN 0.046 nan 8.290 nan 0.000 0.458 44 P HA 0.054 nan 4.420 nan 0.000 0.266 44 P C -0.298 177.017 177.300 0.025 0.000 1.195 44 P CA -0.031 63.088 63.100 0.032 0.000 0.768 44 P CB 0.381 32.113 31.700 0.053 0.000 0.838 45 K N 1.569 121.980 120.400 0.019 0.000 2.113 45 K HA -0.141 4.179 4.320 0.000 0.000 0.208 45 K C 1.691 178.308 176.600 0.028 0.000 1.047 45 K CA 1.943 58.240 56.287 0.017 0.000 0.928 45 K CB -1.118 31.390 32.500 0.013 0.000 0.716 45 K HN 0.508 nan 8.250 nan 0.000 0.446 46 G N 1.227 110.048 108.800 0.036 0.000 2.985 46 G HA2 0.153 4.113 3.960 0.000 0.000 0.209 46 G HA3 0.153 4.113 3.960 0.000 0.000 0.209 46 G C -0.081 174.859 174.900 0.068 0.000 1.165 46 G CA -0.335 44.792 45.100 0.045 0.000 0.776 46 G HN 0.094 nan 8.290 nan 0.000 0.541 47 V N 1.091 121.054 119.914 0.081 0.000 2.427 47 V HA 0.256 4.376 4.120 0.000 0.000 0.286 47 V C -0.379 175.812 176.094 0.162 0.000 1.034 47 V CA -1.247 61.132 62.300 0.132 0.000 0.893 47 V CB 1.626 33.542 31.823 0.155 0.000 0.982 47 V HN 0.210 nan 8.190 nan 0.000 0.452 48 N N 3.901 122.762 118.700 0.270 0.000 2.402 48 N HA 0.060 4.801 4.740 0.000 0.000 0.252 48 N C 1.314 177.016 175.510 0.320 0.000 1.118 48 N CA -0.295 52.916 53.050 0.269 0.000 0.945 48 N CB 0.948 39.616 38.487 0.302 0.000 1.147 48 N HN 0.777 nan 8.380 nan 0.000 0.495 49 E N 3.383 123.650 120.200 0.112 0.000 2.333 49 E HA -0.188 4.162 4.350 0.000 0.000 0.198 49 E C 1.054 177.749 176.600 0.160 0.000 1.007 49 E CA 0.917 57.313 56.400 -0.007 0.000 0.845 49 E CB -0.368 29.202 29.700 -0.216 0.000 0.766 49 E HN 0.571 nan 8.360 nan 0.000 0.507 50 A N 0.870 123.751 122.820 0.102 0.000 2.024 50 A HA -0.106 4.214 4.320 0.000 0.000 0.220 50 A C 1.800 179.417 177.584 0.055 0.000 1.164 50 A CA 0.986 53.036 52.037 0.023 0.000 0.643 50 A CB -0.952 17.981 19.000 -0.111 0.000 0.806 50 A HN 0.242 nan 8.150 nan 0.000 0.451 51 F N -1.547 118.527 119.950 0.206 0.000 2.333 51 F HA -0.079 4.448 4.527 0.000 0.000 0.300 51 F C 1.719 177.633 175.800 0.189 0.000 1.083 51 F CA 0.841 58.938 58.000 0.161 0.000 1.395 51 F CB -0.475 38.602 39.000 0.128 0.000 1.056 51 F HN 0.236 nan 8.300 nan 0.000 0.529 52 F N 0.094 120.190 119.950 0.242 0.000 2.293 52 F HA -0.154 4.373 4.527 0.000 0.000 0.300 52 F C 2.391 178.307 175.800 0.192 0.000 1.086 52 F CA 1.215 59.382 58.000 0.278 0.000 1.375 52 F CB -1.479 37.705 39.000 0.307 0.000 1.045 52 F HN -0.146 nan 8.300 nan 0.000 0.516 53 T N -0.902 113.818 114.554 0.275 0.000 2.643 53 T HA -0.268 4.082 4.350 0.000 0.000 0.264 53 T C 1.917 176.674 174.700 0.096 0.000 1.045 53 T CA 1.694 63.889 62.100 0.159 0.000 1.155 53 T CB -0.338 68.588 68.868 0.097 0.000 0.863 53 T HN 0.092 nan 8.240 nan 0.000 0.420 54 Q N 0.526 120.363 119.800 0.063 0.000 2.119 54 Q HA 0.107 4.447 4.340 0.000 0.000 0.201 54 Q C 2.138 178.112 176.000 -0.044 0.000 0.972 54 Q CA 1.170 56.984 55.803 0.018 0.000 0.847 54 Q CB -0.623 28.129 28.738 0.022 0.000 0.903 54 Q HN 0.491 nan 8.270 nan 0.000 0.433 55 L N -0.535 120.616 121.223 -0.122 0.000 2.042 55 L HA -0.220 4.120 4.340 0.000 0.000 0.210 55 L C 2.333 179.026 176.870 -0.295 0.000 1.076 55 L CA 1.457 56.053 54.840 -0.406 0.000 0.749 55 L CB -0.405 41.080 42.059 -0.957 0.000 0.893 55 L HN 0.186 nan 8.230 nan 0.000 0.432 56 S N -0.636 115.058 115.700 -0.010 0.000 2.368 56 S HA -0.202 4.268 4.470 0.000 0.000 0.225 56 S C 1.800 176.450 174.600 0.084 0.000 1.030 56 S CA 1.276 59.594 58.200 0.196 0.000 0.999 56 S CB -0.200 63.160 63.200 0.267 0.000 0.844 56 S HN 0.440 nan 8.310 nan 0.000 0.459 57 E N 0.484 120.712 120.200 0.045 0.000 2.077 57 E HA -0.200 4.150 4.350 0.000 0.000 0.193 57 E C 2.171 178.773 176.600 0.004 0.000 0.989 57 E CA 1.133 57.549 56.400 0.027 0.000 0.800 57 E CB -0.102 29.611 29.700 0.021 0.000 0.746 57 E HN 0.307 nan 8.360 nan 0.000 0.452 58 E N 0.481 120.664 120.200 -0.028 0.000 2.107 58 E HA -0.109 4.242 4.350 0.000 0.000 0.191 58 E C 1.986 178.564 176.600 -0.036 0.000 0.982 58 E CA 0.554 56.929 56.400 -0.043 0.000 0.809 58 E CB 0.000 29.656 29.700 -0.074 0.000 0.756 58 E HN 0.003 nan 8.360 nan 0.000 0.459 59 V N 1.398 121.289 119.914 -0.039 0.000 2.407 59 V HA -0.199 3.921 4.120 0.000 0.000 0.248 59 V C 2.176 178.290 176.094 0.033 0.000 1.055 59 V CA 1.874 64.178 62.300 0.007 0.000 1.049 59 V CB -0.456 31.414 31.823 0.079 0.000 0.662 59 V HN 0.256 nan 8.190 nan 0.000 0.455 60 E N 0.112 120.337 120.200 0.042 0.000 2.077 60 E HA -0.243 4.107 4.350 0.000 0.000 0.193 60 E C 2.305 178.918 176.600 0.021 0.000 0.989 60 E CA 1.363 57.786 56.400 0.038 0.000 0.800 60 E CB -0.312 29.414 29.700 0.043 0.000 0.746 60 E HN 0.574 nan 8.360 nan 0.000 0.452 61 R N 0.648 121.155 120.500 0.012 0.000 2.081 61 R HA -0.154 4.186 4.340 0.000 0.000 0.235 61 R C 2.460 178.762 176.300 0.003 0.000 1.131 61 R CA 1.158 57.261 56.100 0.006 0.000 0.960 61 R CB -0.376 29.923 30.300 -0.001 0.000 0.856 61 R HN 0.124 nan 8.270 nan 0.000 0.436 62 L N 1.413 122.636 121.223 -0.000 0.000 2.017 62 L HA -0.151 4.189 4.340 0.000 0.000 0.208 62 L C 1.817 178.690 176.870 0.004 0.000 1.073 62 L CA 1.933 56.772 54.840 -0.002 0.000 0.745 62 L CB -0.414 41.641 42.059 -0.008 0.000 0.894 62 L HN 0.114 nan 8.230 nan 0.000 0.432 63 K N -0.409 119.998 120.400 0.012 0.000 2.032 63 K HA -0.212 4.108 4.320 0.000 0.000 0.209 63 K C 2.001 178.608 176.600 0.011 0.000 1.048 63 K CA 2.062 58.357 56.287 0.014 0.000 0.927 63 K CB -0.230 32.283 32.500 0.022 0.000 0.712 63 K HN 0.479 nan 8.250 nan 0.000 0.441 64 E N 0.677 120.884 120.200 0.012 0.000 2.110 64 E HA -0.161 4.189 4.350 0.000 0.000 0.193 64 E C 2.032 178.637 176.600 0.008 0.000 0.988 64 E CA 0.865 57.271 56.400 0.011 0.000 0.804 64 E CB -0.054 29.653 29.700 0.012 0.000 0.745 64 E HN 0.219 nan 8.360 nan 0.000 0.458 65 L N 0.580 121.806 121.223 0.005 0.000 2.017 65 L HA -0.188 4.152 4.340 0.000 0.000 0.208 65 L C 2.410 179.281 176.870 0.002 0.000 1.073 65 L CA 1.007 55.849 54.840 0.003 0.000 0.745 65 L CB -0.317 41.742 42.059 -0.000 0.000 0.894 65 L HN 0.162 nan 8.230 nan 0.000 0.432 66 I N -0.220 120.350 120.570 0.001 0.000 2.286 66 I HA -0.267 3.903 4.170 0.000 0.000 0.248 66 I C 2.177 178.295 176.117 0.002 0.000 1.115 66 I CA 0.925 62.224 61.300 -0.001 0.000 1.392 66 I CB -0.442 37.558 38.000 -0.001 0.000 1.065 66 I HN 0.340 nan 8.210 nan 0.000 0.418 67 N N 1.311 120.014 118.700 0.005 0.000 2.120 67 N HA -0.153 4.587 4.740 0.000 0.000 0.188 67 N C 1.934 177.448 175.510 0.007 0.000 1.024 67 N CA 1.663 54.717 53.050 0.006 0.000 0.852 67 N CB -0.407 38.086 38.487 0.008 0.000 1.003 67 N HN 0.361 nan 8.380 nan 0.000 0.424 68 A N 0.913 123.737 122.820 0.008 0.000 1.908 68 A HA -0.115 4.205 4.320 0.000 0.000 0.218 68 A C 2.225 179.814 177.584 0.009 0.000 1.181 68 A CA 1.047 53.090 52.037 0.010 0.000 0.627 68 A CB -0.706 18.300 19.000 0.011 0.000 0.818 68 A HN 0.233 nan 8.150 nan 0.000 0.445 69 L N 0.240 121.466 121.223 0.005 0.000 2.056 69 L HA -0.111 4.229 4.340 0.000 0.000 0.207 69 L C 1.955 178.826 176.870 0.001 0.000 1.078 69 L CA 2.336 57.177 54.840 0.002 0.000 0.749 69 L CB -0.872 41.184 42.059 -0.006 0.000 0.901 69 L HN 0.432 nan 8.230 nan 0.000 0.433 70 N N -0.234 118.467 118.700 0.001 0.000 2.223 70 N HA -0.230 4.510 4.740 0.000 0.000 0.185 70 N C 1.886 177.398 175.510 0.003 0.000 1.016 70 N CA 1.325 54.376 53.050 0.001 0.000 0.863 70 N CB -0.100 38.388 38.487 0.002 0.000 0.983 70 N HN 0.390 nan 8.380 nan 0.000 0.429 71 K N 0.153 120.556 120.400 0.005 0.000 2.057 71 K HA 0.004 4.324 4.320 0.000 0.000 0.206 71 K C 1.914 178.516 176.600 0.003 0.000 1.050 71 K CA 0.873 57.163 56.287 0.005 0.000 0.935 71 K CB -0.103 32.402 32.500 0.008 0.000 0.715 71 K HN 0.165 nan 8.250 nan 0.000 0.439 72 I N 1.555 122.128 120.570 0.005 0.000 2.286 72 I HA -0.277 3.893 4.170 0.000 0.000 0.248 72 I C 2.549 178.665 176.117 -0.000 0.000 1.115 72 I CA 1.162 62.463 61.300 0.002 0.000 1.392 72 I CB -0.245 37.764 38.000 0.014 0.000 1.065 72 I HN 0.227 nan 8.210 nan 0.000 0.418 73 K N 1.693 122.095 120.400 0.004 0.000 2.211 73 K HA -0.244 4.076 4.320 0.000 0.000 0.204 73 K C 2.050 178.648 176.600 -0.004 0.000 1.047 73 K CA 1.392 57.681 56.287 0.005 0.000 0.935 73 K CB -0.062 32.440 32.500 0.002 0.000 0.728 73 K HN 0.206 nan 8.250 nan 0.000 0.452 74 K N -0.134 120.263 120.400 -0.006 0.000 2.211 74 K HA -0.098 4.222 4.320 0.000 0.000 0.204 74 K C 1.774 178.363 176.600 -0.019 0.000 1.047 74 K CA 1.255 57.536 56.287 -0.009 0.000 0.935 74 K CB -0.239 32.258 32.500 -0.005 0.000 0.728 74 K HN 0.333 nan 8.250 nan 0.000 0.452 75 G N 0.234 109.018 108.800 -0.026 0.000 2.625 75 G HA2 -0.117 3.843 3.960 0.000 0.000 0.214 75 G HA3 -0.117 3.843 3.960 0.000 0.000 0.214 75 G C 1.055 175.925 174.900 -0.049 0.000 1.132 75 G CA 0.232 45.305 45.100 -0.044 0.000 0.782 75 G HN 0.213 nan 8.290 nan 0.000 0.538 76 L N 0.249 121.451 121.223 -0.035 0.000 2.640 76 L HA 0.361 4.701 4.340 0.000 0.000 0.230 76 L C 0.628 177.467 176.870 -0.053 0.000 1.123 76 L CA -0.396 54.421 54.840 -0.038 0.000 0.900 76 L CB 0.069 42.122 42.059 -0.009 0.000 1.146 76 L HN 0.056 nan 8.230 nan 0.000 0.484 77 L N 0.891 122.084 121.223 -0.050 0.000 2.485 77 L HA 0.135 4.475 4.340 0.000 0.000 0.275 77 L C -0.347 176.455 176.870 -0.113 0.000 1.207 77 L CA 0.084 54.890 54.840 -0.057 0.000 0.855 77 L CB 0.926 42.967 42.059 -0.031 0.000 1.114 77 L HN -0.168 nan 8.230 nan 0.000 0.485 78 V N 3.683 123.498 119.914 -0.165 0.000 2.577 78 V HA 0.316 4.436 4.120 0.000 0.000 0.303 78 V C -0.244 175.651 176.094 -0.331 0.000 1.042 78 V CA -0.484 61.584 62.300 -0.386 0.000 0.872 78 V CB 1.430 32.919 31.823 -0.556 0.000 0.998 78 V HN 0.732 nan 8.190 nan 0.000 0.423 79 F N 2.839 122.790 119.950 0.000 0.000 3.069 79 F HA -0.219 4.308 4.527 0.000 0.000 0.285 79 F C 1.605 177.406 175.800 0.001 0.000 0.827 79 F CA 1.335 59.335 58.000 0.001 0.000 1.108 79 F CB -1.941 37.060 39.000 0.001 0.000 1.252 79 F HN 1.103 nan 8.300 nan 0.000 0.483 80 G N -1.128 107.736 108.800 0.106 0.000 2.148 80 G HA2 -0.131 3.829 3.960 0.000 0.000 0.254 80 G HA3 -0.131 3.829 3.960 0.000 0.000 0.254 80 G C 0.326 175.259 174.900 0.054 0.000 0.981 80 G CA 0.408 45.548 45.100 0.067 0.000 0.670 80 G HN 0.809 nan 8.290 nan 0.000 0.528 81 S N 0.000 115.732 115.700 0.053 0.000 2.498 81 S HA 0.000 4.470 4.470 0.000 0.000 0.327 81 S CA 0.000 58.225 58.200 0.042 0.000 1.107 81 S CB 0.000 63.246 63.200 0.077 0.000 0.593 81 S HN 0.000 nan 8.310 nan 0.000 0.517