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_E 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 0.022 0.000 0.993 0 H CA 0.000 56.040 56.048 -0.013 0.000 1.023 0 H CB 0.000 29.762 29.762 0.001 0.000 1.292 1 M N 0.153 119.797 119.600 0.074 0.000 2.080 1 M HA -0.148 4.332 4.480 -0.000 0.000 0.260 1 M C 1.071 177.561 176.300 0.317 0.000 1.068 1 M CA 1.953 57.343 55.300 0.149 0.000 1.109 1 M CB -0.088 32.574 32.600 0.104 0.000 1.342 1 M HN 0.051 nan 8.290 nan 0.000 0.405 2 F N 0.932 120.892 119.950 0.016 0.000 2.259 2 F HA -0.089 4.438 4.527 0.000 0.000 0.298 2 F C 2.494 178.306 175.800 0.021 0.000 1.088 2 F CA 0.907 58.913 58.000 0.011 0.000 1.358 2 F CB -1.093 37.907 39.000 -0.001 0.000 1.040 2 F HN 0.208 nan 8.300 nan 0.000 0.505 3 E N 0.586 120.925 120.200 0.232 0.000 2.106 3 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 3 E C 2.091 178.755 176.600 0.107 0.000 0.984 3 E CA 0.822 57.310 56.400 0.146 0.000 0.806 3 E CB -0.294 29.494 29.700 0.146 0.000 0.750 3 E HN 0.400 nan 8.360 nan 0.000 0.458 4 K N 0.406 120.877 120.400 0.118 0.000 2.057 4 K HA -0.037 4.283 4.320 -0.000 0.000 0.206 4 K C 2.333 178.968 176.600 0.058 0.000 1.050 4 K CA 0.906 57.239 56.287 0.077 0.000 0.935 4 K CB -0.136 32.411 32.500 0.079 0.000 0.715 4 K HN 0.088 nan 8.250 nan 0.000 0.439 5 I N 0.914 121.528 120.570 0.073 0.000 2.179 5 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 5 I C 2.418 178.533 176.117 -0.005 0.000 1.088 5 I CA 1.298 62.610 61.300 0.021 0.000 1.357 5 I CB -0.231 37.761 38.000 -0.015 0.000 1.051 5 I HN 0.132 nan 8.210 nan 0.000 0.409 6 R N 0.681 121.184 120.500 0.005 0.000 2.091 6 R HA -0.242 4.098 4.340 -0.000 0.000 0.238 6 R C 2.302 178.602 176.300 -0.000 0.000 1.136 6 R CA 1.594 57.690 56.100 -0.006 0.000 0.959 6 R CB -0.331 29.976 30.300 0.012 0.000 0.856 6 R HN 0.148 nan 8.270 nan 0.000 0.437 7 K N 1.248 121.655 120.400 0.012 0.000 2.057 7 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 7 K C 1.745 178.344 176.600 -0.001 0.000 1.049 7 K CA 1.349 57.640 56.287 0.006 0.000 0.931 7 K CB -0.167 32.340 32.500 0.012 0.000 0.714 7 K HN 0.114 nan 8.250 nan 0.000 0.440 8 I N 0.522 121.091 120.570 -0.001 0.000 2.252 8 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 8 I C 1.980 178.088 176.117 -0.015 0.000 1.102 8 I CA 0.948 62.243 61.300 -0.007 0.000 1.385 8 I CB -0.219 37.778 38.000 -0.004 0.000 1.064 8 I HN 0.125 nan 8.210 nan 0.000 0.414 9 L N 0.532 121.743 121.223 -0.020 0.000 2.042 9 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 9 L C 2.866 179.722 176.870 -0.023 0.000 1.076 9 L CA 1.447 56.271 54.840 -0.027 0.000 0.749 9 L CB -0.888 41.149 42.059 -0.037 0.000 0.893 9 L HN 0.257 nan 8.230 nan 0.000 0.432 10 A N -0.152 122.657 122.820 -0.019 0.000 1.930 10 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 10 A C 1.904 179.477 177.584 -0.018 0.000 1.175 10 A CA 1.836 53.862 52.037 -0.017 0.000 0.627 10 A CB -0.440 18.552 19.000 -0.012 0.000 0.815 10 A HN 0.340 nan 8.150 nan 0.000 0.443 11 D N 0.022 120.412 120.400 -0.017 0.000 2.144 11 D HA -0.089 4.551 4.640 -0.000 0.000 0.200 11 D C 1.821 178.107 176.300 -0.023 0.000 0.978 11 D CA 0.930 54.919 54.000 -0.019 0.000 0.833 11 D CB -0.296 40.495 40.800 -0.015 0.000 0.961 11 D HN 0.526 nan 8.370 nan 0.000 0.470 12 I N 0.842 121.398 120.570 -0.023 0.000 2.179 12 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 12 I C 2.462 178.560 176.117 -0.031 0.000 1.088 12 I CA 1.006 62.290 61.300 -0.027 0.000 1.357 12 I CB -0.173 37.811 38.000 -0.026 0.000 1.051 12 I HN 0.008 nan 8.210 nan 0.000 0.409 13 E N 1.100 121.283 120.200 -0.029 0.000 2.058 13 E HA -0.284 4.066 4.350 -0.000 0.000 0.194 13 E C 1.666 178.246 176.600 -0.033 0.000 0.997 13 E CA 1.795 58.177 56.400 -0.030 0.000 0.801 13 E CB 0.077 29.761 29.700 -0.026 0.000 0.746 13 E HN 0.400 nan 8.360 nan 0.000 0.450 14 D N -0.261 120.120 120.400 -0.031 0.000 2.117 14 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 14 D C 2.003 178.278 176.300 -0.041 0.000 0.987 14 D CA 1.119 55.100 54.000 -0.033 0.000 0.829 14 D CB -0.497 40.286 40.800 -0.028 0.000 0.961 14 D HN 0.073 nan 8.370 nan 0.000 0.460 15 S N 0.075 115.750 115.700 -0.042 0.000 2.356 15 S HA -0.201 4.269 4.470 -0.000 0.000 0.223 15 S C 1.877 176.438 174.600 -0.065 0.000 1.032 15 S CA 1.296 59.464 58.200 -0.053 0.000 1.005 15 S CB -0.075 63.097 63.200 -0.048 0.000 0.867 15 S HN 0.239 nan 8.310 nan 0.000 0.449 16 Q N 0.465 120.231 119.800 -0.056 0.000 2.084 16 Q HA -0.101 4.238 4.340 -0.000 0.000 0.202 16 Q C 2.073 178.034 176.000 -0.065 0.000 0.978 16 Q CA 1.557 57.324 55.803 -0.061 0.000 0.844 16 Q CB -0.289 28.421 28.738 -0.047 0.000 0.898 16 Q HN 0.517 nan 8.270 nan 0.000 0.426 17 N N 0.786 119.452 118.700 -0.057 0.000 2.120 17 N HA -0.160 4.580 4.740 -0.000 0.000 0.188 17 N C 1.497 176.965 175.510 -0.070 0.000 1.024 17 N CA 1.222 54.238 53.050 -0.057 0.000 0.852 17 N CB -0.116 38.344 38.487 -0.046 0.000 1.003 17 N HN 0.356 nan 8.380 nan 0.000 0.424 18 E N 0.445 120.600 120.200 -0.074 0.000 2.072 18 E HA -0.043 4.307 4.350 -0.000 0.000 0.191 18 E C 2.079 178.608 176.600 -0.118 0.000 0.985 18 E CA 0.520 56.868 56.400 -0.087 0.000 0.801 18 E CB -0.090 29.564 29.700 -0.077 0.000 0.750 18 E HN 0.334 nan 8.360 nan 0.000 0.452 19 I N 1.508 122.001 120.570 -0.127 0.000 2.208 19 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 19 I C 2.275 178.299 176.117 -0.155 0.000 1.097 19 I CA 1.315 62.514 61.300 -0.169 0.000 1.363 19 I CB -0.246 37.650 38.000 -0.174 0.000 1.051 19 I HN 0.102 nan 8.210 nan 0.000 0.413 20 E N 0.119 120.250 120.200 -0.116 0.000 2.085 20 E HA -0.298 4.052 4.350 -0.000 0.000 0.194 20 E C 2.087 178.621 176.600 -0.110 0.000 0.994 20 E CA 1.570 57.910 56.400 -0.098 0.000 0.801 20 E CB -0.175 29.482 29.700 -0.072 0.000 0.743 20 E HN 0.333 nan 8.360 nan 0.000 0.453 21 M N 0.665 120.195 119.600 -0.117 0.000 2.132 21 M HA -0.114 4.366 4.480 -0.000 0.000 0.263 21 M C 1.878 178.059 176.300 -0.199 0.000 1.065 21 M CA 1.476 56.695 55.300 -0.134 0.000 1.122 21 M CB -0.113 32.417 32.600 -0.117 0.000 1.365 21 M HN 0.035 nan 8.290 nan 0.000 0.411 22 L N -0.756 120.335 121.223 -0.220 0.000 2.083 22 L HA -0.223 4.117 4.340 -0.000 0.000 0.209 22 L C 2.335 179.042 176.870 -0.271 0.000 1.083 22 L CA 1.099 55.759 54.840 -0.301 0.000 0.752 22 L CB -0.819 41.088 42.059 -0.253 0.000 0.899 22 L HN 0.352 nan 8.230 nan 0.000 0.433 23 L N -0.175 120.933 121.223 -0.192 0.000 2.046 23 L HA -0.257 4.083 4.340 -0.000 0.000 0.208 23 L C 2.730 179.541 176.870 -0.097 0.000 1.077 23 L CA 1.450 56.217 54.840 -0.121 0.000 0.747 23 L CB -0.506 41.497 42.059 -0.094 0.000 0.896 23 L HN 0.259 nan 8.230 nan 0.000 0.432 24 K N 0.621 120.952 120.400 -0.114 0.000 2.026 24 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 24 K C 2.156 178.688 176.600 -0.113 0.000 1.048 24 K CA 1.375 57.608 56.287 -0.090 0.000 0.929 24 K CB -0.111 32.338 32.500 -0.085 0.000 0.713 24 K HN 0.213 nan 8.250 nan 0.000 0.439 25 L N 0.327 121.411 121.223 -0.231 0.000 2.083 25 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 25 L C 2.458 179.215 176.870 -0.188 0.000 1.083 25 L CA 1.264 55.896 54.840 -0.346 0.000 0.752 25 L CB -0.382 41.149 42.059 -0.879 0.000 0.899 25 L HN 0.293 nan 8.230 nan 0.000 0.433 26 A N -1.053 121.681 122.820 -0.143 0.000 2.169 26 A HA -0.091 4.229 4.320 -0.000 0.000 0.212 26 A C 0.995 178.651 177.584 0.121 0.000 1.153 26 A CA 0.540 52.656 52.037 0.130 0.000 0.756 26 A CB -0.370 18.727 19.000 0.162 0.000 0.813 26 A HN 0.577 nan 8.150 nan 0.000 0.471 27 N N -1.377 117.355 118.700 0.053 0.000 2.738 27 N HA -0.133 4.607 4.740 -0.000 0.000 0.249 27 N C -0.835 174.716 175.510 0.069 0.000 1.047 27 N CA 0.757 53.839 53.050 0.053 0.000 0.707 27 N CB -1.744 36.781 38.487 0.064 0.000 0.937 27 N HN 0.480 nan 8.380 nan 0.000 0.545 28 L N -0.067 121.198 121.223 0.069 0.000 2.370 28 L HA 0.554 4.894 4.340 -0.000 0.000 0.266 28 L C 0.770 177.680 176.870 0.067 0.000 1.002 28 L CA -0.882 54.016 54.840 0.097 0.000 0.818 28 L CB 1.905 44.065 42.059 0.168 0.000 1.325 28 L HN 0.291 nan 8.230 nan 0.000 0.418 29 S N 0.929 116.673 115.700 0.073 0.000 2.645 29 S HA 0.208 4.678 4.470 -0.000 0.000 0.266 29 S C 0.743 175.397 174.600 0.091 0.000 1.258 29 S CA -0.596 57.639 58.200 0.059 0.000 0.990 29 S CB 1.223 64.453 63.200 0.049 0.000 0.967 29 S HN 0.579 nan 8.310 nan 0.000 0.556 30 L N 2.136 123.399 121.223 0.067 0.000 2.083 30 L HA 0.149 4.489 4.340 -0.000 0.000 0.209 30 L C 2.359 179.323 176.870 0.157 0.000 1.083 30 L CA 2.444 57.344 54.840 0.100 0.000 0.752 30 L CB -1.514 40.573 42.059 0.047 0.000 0.899 30 L HN 0.986 nan 8.230 nan 0.000 0.433 31 G N -1.189 107.671 108.800 0.100 0.000 2.422 31 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.218 31 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.218 31 G C 1.264 176.220 174.900 0.093 0.000 1.146 31 G CA 0.841 45.992 45.100 0.084 0.000 0.769 31 G HN 0.419 nan 8.290 nan 0.000 0.547 32 D N 0.144 120.611 120.400 0.111 0.000 2.104 32 D HA -0.137 4.503 4.640 -0.000 0.000 0.194 32 D C 1.968 178.369 176.300 0.168 0.000 0.994 32 D CA 0.743 54.814 54.000 0.119 0.000 0.830 32 D CB -0.505 40.371 40.800 0.127 0.000 0.959 32 D HN 0.346 nan 8.370 nan 0.000 0.452 33 F N 1.400 121.408 119.950 0.096 0.000 2.095 33 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 33 F C 2.233 178.102 175.800 0.116 0.000 1.104 33 F CA 1.322 59.398 58.000 0.126 0.000 1.232 33 F CB -0.267 38.728 39.000 -0.008 0.000 0.987 33 F HN -0.135 nan 8.300 nan 0.000 0.475 34 I N 0.432 120.978 120.570 -0.040 0.000 2.208 34 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 34 I C 2.283 178.318 176.117 -0.136 0.000 1.097 34 I CA 1.379 62.597 61.300 -0.136 0.000 1.363 34 I CB -0.559 37.462 38.000 0.036 0.000 1.051 34 I HN 0.193 nan 8.210 nan 0.000 0.413 35 E N 0.647 120.817 120.200 -0.051 0.000 2.150 35 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 35 E C 2.272 178.843 176.600 -0.048 0.000 0.985 35 E CA 1.121 57.500 56.400 -0.034 0.000 0.814 35 E CB -0.131 29.567 29.700 -0.002 0.000 0.752 35 E HN 0.560 nan 8.360 nan 0.000 0.466 36 I N 0.827 121.371 120.570 -0.044 0.000 2.252 36 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 36 I C 2.403 178.487 176.117 -0.056 0.000 1.102 36 I CA 0.936 62.211 61.300 -0.042 0.000 1.385 36 I CB -0.128 37.879 38.000 0.011 0.000 1.064 36 I HN -0.036 nan 8.210 nan 0.000 0.414 37 K N 1.684 122.009 120.400 -0.125 0.000 2.209 37 K HA -0.153 4.167 4.320 -0.000 0.000 0.204 37 K C 2.043 178.592 176.600 -0.085 0.000 1.048 37 K CA 1.233 57.439 56.287 -0.136 0.000 0.940 37 K CB -0.114 32.087 32.500 -0.499 0.000 0.729 37 K HN 0.352 nan 8.250 nan 0.000 0.451 38 R N -1.609 118.839 120.500 -0.085 0.000 2.317 38 R HA 0.168 4.508 4.340 -0.000 0.000 0.208 38 R C 0.769 177.047 176.300 -0.036 0.000 0.914 38 R CA 0.820 56.891 56.100 -0.050 0.000 1.060 38 R CB 0.140 30.414 30.300 -0.043 0.000 1.015 38 R HN 0.178 nan 8.270 nan 0.000 0.498 39 G N 0.326 109.101 108.800 -0.041 0.000 2.175 39 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.244 39 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.244 39 G C 0.771 175.652 174.900 -0.032 0.000 0.982 39 G CA 0.409 45.488 45.100 -0.036 0.000 0.641 39 G HN 0.373 nan 8.290 nan 0.000 0.527 40 S N -0.765 114.917 115.700 -0.030 0.000 2.425 40 S HA 0.330 4.800 4.470 -0.000 0.000 0.225 40 S C 1.087 175.674 174.600 -0.021 0.000 1.024 40 S CA 1.098 59.285 58.200 -0.022 0.000 0.951 40 S CB 0.095 63.285 63.200 -0.016 0.000 0.796 40 S HN 0.616 nan 8.310 nan 0.000 0.498 41 M N 2.268 121.853 119.600 -0.026 0.000 2.268 41 M HA 0.284 4.764 4.480 -0.000 0.000 0.344 41 M C -1.590 174.686 176.300 -0.039 0.000 1.106 41 M CA -0.723 54.564 55.300 -0.021 0.000 1.010 41 M CB 1.113 33.709 32.600 -0.007 0.000 1.649 41 M HN -0.095 nan 8.290 nan 0.000 0.443 42 D N 3.921 124.299 120.400 -0.037 0.000 2.423 42 D HA 0.077 4.717 4.640 -0.000 0.000 0.238 42 D C -0.183 176.074 176.300 -0.073 0.000 1.142 42 D CA 0.269 54.237 54.000 -0.053 0.000 0.884 42 D CB 0.606 41.382 40.800 -0.039 0.000 1.199 42 D HN 0.575 nan 8.370 nan 0.000 0.438 43 M N 3.224 122.755 119.600 -0.114 0.000 2.356 43 M HA 0.161 4.641 4.480 -0.000 0.000 0.348 43 M C -2.370 173.882 176.300 -0.080 0.000 1.595 43 M CA -0.908 54.301 55.300 -0.151 0.000 1.095 43 M CB 0.395 32.864 32.600 -0.218 0.000 1.963 43 M HN 0.035 nan 8.290 nan 0.000 0.459 44 P HA 0.057 nan 4.420 nan 0.000 0.266 44 P C -0.046 177.245 177.300 -0.014 0.000 1.195 44 P CA -0.144 62.949 63.100 -0.012 0.000 0.768 44 P CB 0.526 32.238 31.700 0.020 0.000 0.838 45 K N 2.160 122.554 120.400 -0.010 0.000 2.209 45 K HA -0.058 4.262 4.320 -0.000 0.000 0.204 45 K C 1.936 178.536 176.600 -0.001 0.000 1.048 45 K CA 1.588 57.868 56.287 -0.012 0.000 0.940 45 K CB -0.975 31.520 32.500 -0.009 0.000 0.729 45 K HN 0.658 nan 8.250 nan 0.000 0.451 46 G N 0.593 109.402 108.800 0.015 0.000 2.880 46 G HA2 0.039 3.999 3.960 -0.000 0.000 0.209 46 G HA3 0.039 3.999 3.960 -0.000 0.000 0.209 46 G C 0.312 175.244 174.900 0.054 0.000 1.157 46 G CA -0.235 44.883 45.100 0.030 0.000 0.779 46 G HN 0.024 nan 8.290 nan 0.000 0.539 47 V N 1.326 121.275 119.914 0.058 0.000 2.455 47 V HA 0.114 4.234 4.120 -0.000 0.000 0.273 47 V C 0.234 176.382 176.094 0.089 0.000 1.045 47 V CA -0.943 61.424 62.300 0.111 0.000 0.976 47 V CB 0.883 32.782 31.823 0.126 0.000 0.993 47 V HN 0.325 nan 8.190 nan 0.000 0.475 48 N N 3.859 122.632 118.700 0.121 0.000 2.468 48 N HA 0.024 4.764 4.740 -0.000 0.000 0.265 48 N C 1.074 176.631 175.510 0.078 0.000 1.199 48 N CA 0.152 53.199 53.050 -0.006 0.000 0.928 48 N CB 0.735 39.039 38.487 -0.304 0.000 1.059 48 N HN 0.676 nan 8.380 nan 0.000 0.467 49 E N 2.386 122.602 120.200 0.026 0.000 2.106 49 E HA -0.186 4.163 4.350 -0.000 0.000 0.192 49 E C 1.545 178.235 176.600 0.149 0.000 0.984 49 E CA 1.279 57.732 56.400 0.089 0.000 0.806 49 E CB -0.039 29.674 29.700 0.021 0.000 0.750 49 E HN 0.759 nan 8.360 nan 0.000 0.458 50 A N 0.763 123.606 122.820 0.038 0.000 1.930 50 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 50 A C 1.943 179.630 177.584 0.171 0.000 1.175 50 A CA 0.927 52.995 52.037 0.052 0.000 0.627 50 A CB -0.814 18.157 19.000 -0.048 0.000 0.815 50 A HN 0.223 nan 8.150 nan 0.000 0.443 51 F N -1.785 118.222 119.950 0.096 0.000 2.095 51 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 51 F C 2.184 178.050 175.800 0.110 0.000 1.104 51 F CA 1.227 59.275 58.000 0.079 0.000 1.232 51 F CB -0.344 38.703 39.000 0.079 0.000 0.987 51 F HN 0.356 nan 8.300 nan 0.000 0.475 52 F N 1.256 121.359 119.950 0.256 0.000 2.134 52 F HA -0.234 4.293 4.527 -0.000 0.000 0.299 52 F C 2.419 178.340 175.800 0.201 0.000 1.097 52 F CA 2.004 60.139 58.000 0.226 0.000 1.264 52 F CB -0.760 38.363 39.000 0.204 0.000 1.001 52 F HN -0.215 nan 8.300 nan 0.000 0.479 53 T N -0.310 114.434 114.554 0.316 0.000 2.746 53 T HA -0.262 4.088 4.350 -0.000 0.000 0.267 53 T C 1.873 176.611 174.700 0.063 0.000 1.039 53 T CA 1.630 63.842 62.100 0.186 0.000 1.142 53 T CB -0.377 68.597 68.868 0.175 0.000 0.866 53 T HN 0.411 nan 8.240 nan 0.000 0.444 54 Q N 0.106 119.949 119.800 0.070 0.000 2.079 54 Q HA -0.090 4.250 4.340 -0.000 0.000 0.200 54 Q C 2.299 178.251 176.000 -0.081 0.000 0.974 54 Q CA 1.037 56.853 55.803 0.022 0.000 0.840 54 Q CB -0.249 28.535 28.738 0.076 0.000 0.898 54 Q HN 0.360 nan 8.270 nan 0.000 0.430 55 L N 0.312 121.442 121.223 -0.155 0.000 2.012 55 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 55 L C 2.366 178.943 176.870 -0.487 0.000 1.073 55 L CA 2.381 56.990 54.840 -0.385 0.000 0.748 55 L CB -1.145 40.594 42.059 -0.533 0.000 0.891 55 L HN 0.204 nan 8.230 nan 0.000 0.431 56 S N -0.842 114.649 115.700 -0.349 0.000 2.359 56 S HA -0.252 4.218 4.470 -0.000 0.000 0.224 56 S C 1.890 176.459 174.600 -0.053 0.000 1.035 56 S CA 1.747 59.898 58.200 -0.080 0.000 1.018 56 S CB -0.308 62.931 63.200 0.064 0.000 0.876 56 S HN 0.655 nan 8.310 nan 0.000 0.448 57 E N 0.015 120.184 120.200 -0.053 0.000 2.077 57 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 57 E C 2.157 178.723 176.600 -0.056 0.000 0.989 57 E CA 1.350 57.732 56.400 -0.030 0.000 0.800 57 E CB -0.140 29.553 29.700 -0.013 0.000 0.746 57 E HN 0.442 nan 8.360 nan 0.000 0.452 58 E N 0.364 120.503 120.200 -0.102 0.000 2.152 58 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 58 E C 1.911 178.442 176.600 -0.116 0.000 0.983 58 E CA 0.525 56.861 56.400 -0.107 0.000 0.818 58 E CB 0.051 29.673 29.700 -0.129 0.000 0.758 58 E HN 0.022 nan 8.360 nan 0.000 0.467 59 V N 1.401 121.216 119.914 -0.164 0.000 2.407 59 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 59 V C 2.150 178.223 176.094 -0.034 0.000 1.055 59 V CA 1.878 64.107 62.300 -0.118 0.000 1.049 59 V CB -0.467 31.267 31.823 -0.148 0.000 0.662 59 V HN 0.256 nan 8.190 nan 0.000 0.455 60 E N 0.272 120.462 120.200 -0.016 0.000 2.077 60 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 60 E C 2.403 178.999 176.600 -0.008 0.000 0.989 60 E CA 1.123 57.525 56.400 0.004 0.000 0.800 60 E CB -0.297 29.410 29.700 0.013 0.000 0.746 60 E HN 0.576 nan 8.360 nan 0.000 0.452 61 R N 0.293 120.780 120.500 -0.022 0.000 2.081 61 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 61 R C 2.488 178.774 176.300 -0.023 0.000 1.131 61 R CA 0.950 57.036 56.100 -0.022 0.000 0.960 61 R CB -0.468 29.814 30.300 -0.029 0.000 0.856 61 R HN 0.098 nan 8.270 nan 0.000 0.436 62 L N 1.699 122.903 121.223 -0.032 0.000 2.017 62 L HA -0.162 4.177 4.340 -0.000 0.000 0.208 62 L C 1.855 178.716 176.870 -0.016 0.000 1.073 62 L CA 1.849 56.672 54.840 -0.029 0.000 0.745 62 L CB -0.291 41.744 42.059 -0.041 0.000 0.894 62 L HN -0.034 nan 8.230 nan 0.000 0.432 63 K N -0.371 120.024 120.400 -0.008 0.000 2.032 63 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 63 K C 1.998 178.598 176.600 0.000 0.000 1.048 63 K CA 2.030 58.318 56.287 0.001 0.000 0.927 63 K CB -0.202 32.305 32.500 0.012 0.000 0.712 63 K HN 0.497 nan 8.250 nan 0.000 0.441 64 E N 0.789 120.988 120.200 -0.001 0.000 2.110 64 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 64 E C 2.079 178.677 176.600 -0.002 0.000 0.988 64 E CA 0.850 57.250 56.400 -0.000 0.000 0.804 64 E CB -0.061 29.639 29.700 -0.001 0.000 0.745 64 E HN 0.214 nan 8.360 nan 0.000 0.458 65 L N 0.554 121.773 121.223 -0.007 0.000 2.046 65 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 65 L C 2.404 179.270 176.870 -0.006 0.000 1.077 65 L CA 1.029 55.864 54.840 -0.008 0.000 0.747 65 L CB -0.309 41.742 42.059 -0.013 0.000 0.896 65 L HN 0.170 nan 8.230 nan 0.000 0.432 66 I N -0.249 120.317 120.570 -0.007 0.000 2.315 66 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 66 I C 2.146 178.262 176.117 -0.001 0.000 1.117 66 I CA 0.902 62.199 61.300 -0.006 0.000 1.404 66 I CB -0.421 37.576 38.000 -0.006 0.000 1.071 66 I HN 0.331 nan 8.210 nan 0.000 0.419 67 N N 1.254 119.954 118.700 0.001 0.000 2.166 67 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 67 N C 1.919 177.432 175.510 0.005 0.000 1.019 67 N CA 1.594 54.646 53.050 0.004 0.000 0.856 67 N CB -0.371 38.119 38.487 0.005 0.000 0.993 67 N HN 0.366 nan 8.380 nan 0.000 0.426 68 A N 1.289 124.111 122.820 0.004 0.000 1.902 68 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 68 A C 2.341 179.930 177.584 0.008 0.000 1.181 68 A CA 0.831 52.872 52.037 0.006 0.000 0.623 68 A CB -0.712 18.290 19.000 0.004 0.000 0.818 68 A HN 0.255 nan 8.150 nan 0.000 0.443 69 L N -0.691 120.535 121.223 0.005 0.000 2.056 69 L HA -0.207 4.133 4.340 -0.000 0.000 0.207 69 L C 2.338 179.212 176.870 0.007 0.000 1.078 69 L CA 1.751 56.594 54.840 0.004 0.000 0.749 69 L CB -0.468 41.588 42.059 -0.005 0.000 0.901 69 L HN 0.413 nan 8.230 nan 0.000 0.433 70 N N 0.245 118.948 118.700 0.006 0.000 2.069 70 N HA -0.271 4.469 4.740 -0.000 0.000 0.191 70 N C 1.717 177.234 175.510 0.011 0.000 1.031 70 N CA 1.536 54.590 53.050 0.007 0.000 0.852 70 N CB -0.105 38.386 38.487 0.006 0.000 1.018 70 N HN 0.215 nan 8.380 nan 0.000 0.423 71 K N 0.474 120.881 120.400 0.012 0.000 2.057 71 K HA -0.022 4.298 4.320 -0.000 0.000 0.206 71 K C 1.860 178.471 176.600 0.019 0.000 1.050 71 K CA 0.947 57.242 56.287 0.014 0.000 0.935 71 K CB -0.142 32.365 32.500 0.012 0.000 0.715 71 K HN 0.136 nan 8.250 nan 0.000 0.439 72 I N 1.563 122.147 120.570 0.023 0.000 2.208 72 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 72 I C 2.615 178.755 176.117 0.038 0.000 1.097 72 I CA 1.172 62.493 61.300 0.035 0.000 1.363 72 I CB -0.309 37.718 38.000 0.045 0.000 1.051 72 I HN 0.222 nan 8.210 nan 0.000 0.413 73 K N 1.752 122.170 120.400 0.031 0.000 2.211 73 K HA -0.242 4.078 4.320 -0.000 0.000 0.204 73 K C 2.003 178.617 176.600 0.022 0.000 1.047 73 K CA 1.422 57.727 56.287 0.030 0.000 0.935 73 K CB -0.149 32.363 32.500 0.019 0.000 0.728 73 K HN 0.249 nan 8.250 nan 0.000 0.452 74 K N -0.151 120.259 120.400 0.017 0.000 2.211 74 K HA -0.107 4.213 4.320 -0.000 0.000 0.204 74 K C 1.797 178.401 176.600 0.008 0.000 1.047 74 K CA 1.356 57.650 56.287 0.012 0.000 0.935 74 K CB -0.331 32.176 32.500 0.012 0.000 0.728 74 K HN 0.290 nan 8.250 nan 0.000 0.452 75 G N 0.421 109.229 108.800 0.013 0.000 2.586 75 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.215 75 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.215 75 G C 1.081 175.979 174.900 -0.003 0.000 1.128 75 G CA 0.298 45.402 45.100 0.007 0.000 0.774 75 G HN 0.235 nan 8.290 nan 0.000 0.543 76 L N 0.181 121.406 121.223 0.003 0.000 2.607 76 L HA 0.357 4.697 4.340 -0.000 0.000 0.228 76 L C 0.651 177.502 176.870 -0.032 0.000 1.123 76 L CA -0.427 54.409 54.840 -0.008 0.000 0.890 76 L CB 0.069 42.139 42.059 0.019 0.000 1.103 76 L HN 0.061 nan 8.230 nan 0.000 0.468 77 L N 0.786 121.991 121.223 -0.030 0.000 2.485 77 L HA 0.125 4.465 4.340 -0.000 0.000 0.275 77 L C -0.363 176.448 176.870 -0.098 0.000 1.207 77 L CA 0.117 54.932 54.840 -0.042 0.000 0.855 77 L CB 0.892 42.940 42.059 -0.018 0.000 1.114 77 L HN -0.173 nan 8.230 nan 0.000 0.485 78 V N 3.879 123.703 119.914 -0.149 0.000 2.623 78 V HA 0.304 4.424 4.120 -0.000 0.000 0.304 78 V C 0.052 175.958 176.094 -0.313 0.000 1.054 78 V CA -0.509 61.572 62.300 -0.365 0.000 0.882 78 V CB 1.414 32.920 31.823 -0.528 0.000 1.002 78 V HN 0.804 nan 8.190 nan 0.000 0.424 79 F N 2.955 122.908 119.950 0.005 0.000 3.006 79 F HA -0.262 4.264 4.527 -0.000 0.000 0.289 79 F C 1.652 177.455 175.800 0.005 0.000 0.772 79 F CA 0.785 58.788 58.000 0.005 0.000 1.162 79 F CB -1.453 37.549 39.000 0.004 0.000 1.382 79 F HN 1.011 nan 8.300 nan 0.000 0.406 80 G N 0.074 108.942 108.800 0.113 0.000 2.141 80 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.242 80 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.242 80 G C 0.123 175.058 174.900 0.059 0.000 0.982 80 G CA 0.533 45.677 45.100 0.073 0.000 0.662 80 G HN 1.398 nan 8.290 nan 0.000 0.527 81 S N 0.000 115.734 115.700 0.057 0.000 2.498 81 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 81 S CA 0.000 58.226 58.200 0.043 0.000 1.107 81 S CB 0.000 63.238 63.200 0.064 0.000 0.593 81 S HN 0.000 nan 8.310 nan 0.000 0.517