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 3ogy_1_S DATA FIRST_RESID 4 DATA SEQUENCE SLKKGVFVDD HLLEKVLELN AKGEKRLIKT WSRRSTIVPE MVGHTIAVYN DATA SEQUENCE GKQHVPVYIT ENMVGHKLGE FAPTRTYRG 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.559 174.600 -0.068 0.000 1.055 4 S CA 0.000 58.157 58.200 -0.072 0.000 1.107 4 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 5 L N 2.245 123.435 121.223 -0.054 0.000 0.735 5 L HA -0.110 4.230 4.340 -0.000 0.000 0.364 5 L C 0.253 177.153 176.870 0.050 0.000 1.004 5 L CA 1.100 55.943 54.840 0.005 0.000 1.222 5 L CB -0.062 42.024 42.059 0.046 0.000 0.325 5 L HN 0.649 nan 8.230 nan 0.000 0.197 6 K N 1.691 122.118 120.400 0.045 0.000 2.645 6 K HA 0.153 4.473 4.320 -0.000 0.000 0.203 6 K C 1.072 177.694 176.600 0.038 0.000 1.653 6 K CA 0.035 56.346 56.287 0.039 0.000 1.138 6 K CB 0.197 32.710 32.500 0.022 0.000 1.515 6 K HN 0.354 nan 8.250 nan 0.000 0.592 7 K N 1.606 122.029 120.400 0.037 0.000 2.098 7 K HA 0.248 4.568 4.320 -0.000 0.000 0.203 7 K C 1.285 177.910 176.600 0.042 0.000 1.051 7 K CA 1.342 57.648 56.287 0.032 0.000 0.957 7 K CB -0.322 32.194 32.500 0.025 0.000 0.738 7 K HN 0.342 nan 8.250 nan 0.000 0.447 8 G N -1.404 107.435 108.800 0.065 0.000 3.016 8 G HA2 0.439 4.399 3.960 -0.000 0.000 0.270 8 G HA3 0.439 4.399 3.960 -0.000 0.000 0.270 8 G C -0.263 174.709 174.900 0.121 0.000 1.352 8 G CA -0.495 44.652 45.100 0.080 0.000 1.060 8 G HN -0.106 nan 8.290 nan 0.000 0.538 9 V N 0.018 119.995 119.914 0.106 0.000 3.398 9 V HA 0.135 4.255 4.120 -0.000 0.000 0.298 9 V C 0.951 176.971 176.094 -0.123 0.000 1.496 9 V CA 0.496 62.824 62.300 0.047 0.000 1.044 9 V CB -1.218 30.558 31.823 -0.079 0.000 0.880 9 V HN 1.183 nan 8.190 nan 0.000 0.443 10 F N -0.771 119.176 119.950 -0.006 0.000 3.109 10 F HA -0.257 4.270 4.527 -0.000 0.000 0.278 10 F C -0.031 175.761 175.800 -0.013 0.000 0.890 10 F CA 0.605 58.602 58.000 -0.005 0.000 0.972 10 F CB -2.069 36.934 39.000 0.004 0.000 1.070 10 F HN 0.101 nan 8.300 nan 0.000 0.578 11 V N 2.682 122.379 119.914 -0.361 0.000 2.488 11 V HA 0.224 4.344 4.120 -0.000 0.000 0.277 11 V C 0.527 176.503 176.094 -0.197 0.000 1.046 11 V CA -0.392 61.697 62.300 -0.353 0.000 0.986 11 V CB 0.464 32.093 31.823 -0.322 0.000 0.989 11 V HN 0.312 nan 8.190 nan 0.000 0.475 12 D N 4.631 124.905 120.400 -0.210 0.000 2.472 12 D HA 0.071 4.711 4.640 -0.000 0.000 0.237 12 D C 0.702 176.822 176.300 -0.300 0.000 1.141 12 D CA 0.329 54.156 54.000 -0.290 0.000 0.875 12 D CB 0.672 41.157 40.800 -0.524 0.000 1.192 12 D HN 0.589 nan 8.370 nan 0.000 0.450 13 D N 0.111 120.373 120.400 -0.230 0.000 2.339 13 D HA -0.063 4.577 4.640 -0.000 0.000 0.217 13 D C 1.063 177.324 176.300 -0.065 0.000 1.050 13 D CA 0.255 54.185 54.000 -0.117 0.000 0.856 13 D CB 0.126 40.902 40.800 -0.041 0.000 0.922 13 D HN 0.610 nan 8.370 nan 0.000 0.518 14 H N -0.752 118.320 119.070 0.003 0.000 2.517 14 H HA 0.158 4.714 4.556 -0.000 0.000 0.282 14 H C 1.270 176.603 175.328 0.008 0.000 1.023 14 H CA -0.333 55.719 56.048 0.008 0.000 1.169 14 H CB 0.606 30.380 29.762 0.020 0.000 1.454 14 H HN 0.018 nan 8.280 nan 0.000 0.556 15 L N 0.123 121.286 121.223 -0.099 0.000 2.433 15 L HA 0.051 4.391 4.340 -0.000 0.000 0.200 15 L C 2.145 178.979 176.870 -0.062 0.000 1.059 15 L CA 0.317 55.124 54.840 -0.055 0.000 0.835 15 L CB -0.622 41.377 42.059 -0.100 0.000 1.076 15 L HN 0.189 nan 8.230 nan 0.000 0.481 16 L N 0.418 121.592 121.223 -0.081 0.000 2.046 16 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 16 L C 2.532 179.372 176.870 -0.049 0.000 1.077 16 L CA 1.561 56.360 54.840 -0.068 0.000 0.747 16 L CB -0.744 41.273 42.059 -0.070 0.000 0.896 16 L HN 0.329 nan 8.230 nan 0.000 0.432 17 E N -0.330 119.853 120.200 -0.029 0.000 2.150 17 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 17 E C 1.939 178.528 176.600 -0.019 0.000 0.985 17 E CA 0.912 57.304 56.400 -0.014 0.000 0.814 17 E CB 0.173 29.879 29.700 0.011 0.000 0.752 17 E HN 0.161 nan 8.360 nan 0.000 0.466 18 K N -0.476 119.914 120.400 -0.016 0.000 2.361 18 K HA 0.047 4.367 4.320 -0.000 0.000 0.196 18 K C 1.137 177.688 176.600 -0.081 0.000 1.039 18 K CA 0.457 56.728 56.287 -0.027 0.000 1.001 18 K CB 0.702 33.205 32.500 0.005 0.000 0.795 18 K HN 0.025 nan 8.250 nan 0.000 0.495 19 V N 0.206 120.058 119.914 -0.104 0.000 3.477 19 V HA 0.143 4.263 4.120 -0.000 0.000 0.297 19 V C 1.278 177.278 176.094 -0.158 0.000 1.433 19 V CA 0.070 62.255 62.300 -0.192 0.000 1.052 19 V CB 0.240 31.943 31.823 -0.200 0.000 0.895 19 V HN 0.120 nan 8.190 nan 0.000 0.438 20 L N 0.833 122.002 121.223 -0.091 0.000 2.477 20 L HA 0.066 4.406 4.340 -0.000 0.000 0.220 20 L C 2.434 179.273 176.870 -0.051 0.000 1.106 20 L CA 1.078 55.881 54.840 -0.061 0.000 0.851 20 L CB 0.114 42.148 42.059 -0.042 0.000 0.994 20 L HN 0.521 nan 8.230 nan 0.000 0.462 21 E N -0.502 119.664 120.200 -0.057 0.000 2.385 21 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 21 E C 1.879 178.447 176.600 -0.054 0.000 1.013 21 E CA 0.337 56.711 56.400 -0.043 0.000 0.866 21 E CB 0.169 29.849 29.700 -0.033 0.000 0.832 21 E HN 0.263 nan 8.360 nan 0.000 0.500 22 L N 1.336 122.500 121.223 -0.099 0.000 2.592 22 L HA 0.160 4.500 4.340 -0.000 0.000 0.227 22 L C 1.353 178.172 176.870 -0.085 0.000 1.127 22 L CA 0.645 55.409 54.840 -0.126 0.000 0.884 22 L CB -0.499 41.396 42.059 -0.273 0.000 1.065 22 L HN 0.254 nan 8.230 nan 0.000 0.457 23 N N 0.306 118.971 118.700 -0.058 0.000 2.398 23 N HA 0.013 4.753 4.740 -0.000 0.000 0.188 23 N C 0.817 176.333 175.510 0.010 0.000 1.122 23 N CA 0.291 53.344 53.050 0.004 0.000 0.866 23 N CB 0.294 38.777 38.487 -0.007 0.000 0.970 23 N HN 0.174 nan 8.380 nan 0.000 0.462 24 A N 0.906 123.724 122.820 -0.002 0.000 2.990 24 A HA 0.278 4.598 4.320 -0.000 0.000 0.282 24 A C 0.477 178.068 177.584 0.012 0.000 1.688 24 A CA -0.238 51.801 52.037 0.002 0.000 1.391 24 A CB -0.633 18.364 19.000 -0.005 0.000 1.112 24 A HN 0.454 nan 8.150 nan 0.000 0.588 25 K N -0.038 120.374 120.400 0.020 0.000 3.615 25 K HA -0.172 4.148 4.320 -0.000 0.000 0.264 25 K C 0.710 177.336 176.600 0.043 0.000 1.090 25 K CA 0.905 57.206 56.287 0.025 0.000 1.058 25 K CB -1.883 30.628 32.500 0.018 0.000 1.304 25 K HN 2.174 nan 8.250 nan 0.000 0.513 26 G N 1.831 110.670 108.800 0.065 0.000 2.546 26 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.285 26 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.285 26 G C 0.012 174.990 174.900 0.131 0.000 1.105 26 G CA 0.632 45.812 45.100 0.133 0.000 1.189 26 G HN 0.291 nan 8.290 nan 0.000 0.534 27 E N 0.694 120.956 120.200 0.105 0.000 4.521 27 E HA 0.354 4.704 4.350 -0.000 0.000 0.562 27 E C 1.971 178.639 176.600 0.114 0.000 1.127 27 E CA 0.215 56.662 56.400 0.078 0.000 3.733 27 E CB 0.218 29.940 29.700 0.038 0.000 1.950 27 E HN 0.370 nan 8.360 nan 0.000 0.434 28 K N 0.049 120.499 120.400 0.082 0.000 2.592 28 K HA 0.051 4.371 4.320 -0.000 0.000 0.241 28 K C 1.299 177.996 176.600 0.162 0.000 1.108 28 K CA 0.843 57.184 56.287 0.090 0.000 1.213 28 K CB -0.192 32.339 32.500 0.052 0.000 1.607 28 K HN 0.382 nan 8.250 nan 0.000 0.509 29 R N -1.223 119.344 120.500 0.112 0.000 2.273 29 R HA 0.192 4.532 4.340 -0.000 0.000 0.117 29 R C 0.402 176.728 176.300 0.044 0.000 0.876 29 R CA -0.154 56.025 56.100 0.131 0.000 2.412 29 R CB -1.075 29.334 30.300 0.183 0.000 1.475 29 R HN 0.221 nan 8.270 nan 0.000 0.504 30 L N 3.173 124.415 121.223 0.031 0.000 2.825 30 L HA 0.155 4.495 4.340 -0.000 0.000 0.278 30 L C -0.480 176.381 176.870 -0.014 0.000 1.125 30 L CA 0.672 55.516 54.840 0.008 0.000 1.023 30 L CB 0.018 42.081 42.059 0.005 0.000 1.377 30 L HN 0.431 nan 8.230 nan 0.000 0.471 31 I N 5.261 125.817 120.570 -0.023 0.000 2.569 31 I HA 0.347 4.517 4.170 -0.000 0.000 0.290 31 I C -1.097 174.984 176.117 -0.060 0.000 1.088 31 I CA -0.796 60.484 61.300 -0.033 0.000 1.047 31 I CB 1.377 39.362 38.000 -0.025 0.000 1.237 31 I HN 0.483 nan 8.210 nan 0.000 0.421 32 K N 5.219 125.561 120.400 -0.096 0.000 2.244 32 K HA 0.565 4.885 4.320 -0.000 0.000 0.260 32 K C -0.825 175.734 176.600 -0.069 0.000 0.951 32 K CA -0.584 55.564 56.287 -0.232 0.000 0.826 32 K CB 2.230 34.404 32.500 -0.543 0.000 1.108 32 K HN 0.564 nan 8.250 nan 0.000 0.433 33 T N 0.807 115.345 114.554 -0.026 0.000 2.883 33 T HA 0.384 4.734 4.350 -0.000 0.000 0.301 33 T C -1.093 173.670 174.700 0.104 0.000 1.158 33 T CA -0.608 61.599 62.100 0.179 0.000 1.007 33 T CB 0.811 69.788 68.868 0.183 0.000 1.186 33 T HN 0.655 nan 8.240 nan 0.000 0.499 34 W N 2.903 124.312 121.300 0.181 0.000 2.616 34 W HA 0.255 4.915 4.660 -0.000 0.000 0.419 34 W C 0.900 177.515 176.519 0.159 0.000 0.835 34 W CA -0.530 56.906 57.345 0.152 0.000 2.483 34 W CB 0.289 29.780 29.460 0.053 0.000 1.289 34 W HN 0.785 nan 8.180 nan 0.000 0.755 35 S N -0.368 115.513 115.700 0.302 0.000 2.489 35 S HA 0.092 4.562 4.470 -0.000 0.000 0.237 35 S C 1.075 175.775 174.600 0.166 0.000 1.220 35 S CA -0.699 57.637 58.200 0.228 0.000 1.231 35 S CB -0.308 62.994 63.200 0.170 0.000 0.900 35 S HN 0.413 nan 8.310 nan 0.000 0.492 36 R N 1.167 121.771 120.500 0.173 0.000 2.343 36 R HA 0.095 4.435 4.340 -0.000 0.000 0.202 36 R C 1.353 177.753 176.300 0.167 0.000 1.023 36 R CA 0.285 56.475 56.100 0.150 0.000 1.084 36 R CB -0.533 29.844 30.300 0.129 0.000 0.956 36 R HN 0.631 nan 8.270 nan 0.000 0.478 37 R N -0.172 120.440 120.500 0.186 0.000 2.225 37 R HA 0.139 4.479 4.340 -0.000 0.000 0.194 37 R C 0.549 177.064 176.300 0.359 0.000 0.957 37 R CA 0.321 56.561 56.100 0.234 0.000 1.042 37 R CB 0.150 30.578 30.300 0.214 0.000 1.004 37 R HN 0.186 nan 8.270 nan 0.000 0.509 38 S N 0.422 116.236 115.700 0.190 0.000 2.693 38 S HA 0.365 4.835 4.470 -0.000 0.000 0.276 38 S C 0.047 174.570 174.600 -0.130 0.000 1.192 38 S CA -0.748 57.421 58.200 -0.053 0.000 0.994 38 S CB 1.570 64.675 63.200 -0.158 0.000 1.012 38 S HN 0.110 nan 8.310 nan 0.000 0.550 39 T N 1.440 115.700 114.554 -0.491 0.000 2.904 39 T HA 0.388 4.738 4.350 -0.000 0.000 0.290 39 T C 0.280 174.887 174.700 -0.155 0.000 1.018 39 T CA -0.447 61.503 62.100 -0.250 0.000 1.075 39 T CB 0.102 68.763 68.868 -0.345 0.000 0.986 39 T HN 0.529 nan 8.240 nan 0.000 0.523 40 I N 2.109 122.638 120.570 -0.069 0.000 2.441 40 I HA 0.179 4.349 4.170 -0.000 0.000 0.287 40 I C 0.043 176.110 176.117 -0.083 0.000 1.049 40 I CA -0.639 60.618 61.300 -0.072 0.000 1.381 40 I CB 0.801 38.765 38.000 -0.060 0.000 1.409 40 I HN 0.246 nan 8.210 nan 0.000 0.523 41 V N 8.265 128.128 119.914 -0.085 0.000 2.498 41 V HA 0.201 4.321 4.120 -0.000 0.000 0.279 41 V C -1.859 174.202 176.094 -0.054 0.000 1.048 41 V CA -1.539 60.717 62.300 -0.073 0.000 0.967 41 V CB 0.676 32.456 31.823 -0.073 0.000 0.988 41 V HN 0.614 nan 8.190 nan 0.000 0.473 42 P HA 0.010 nan 4.420 nan 0.000 0.270 42 P C 0.805 178.089 177.300 -0.027 0.000 1.221 42 P CA 0.283 63.361 63.100 -0.036 0.000 0.788 42 P CB 0.341 32.023 31.700 -0.029 0.000 0.904 43 E N -0.880 119.305 120.200 -0.024 0.000 4.278 43 E HA -0.291 4.059 4.350 -0.000 0.000 0.339 43 E C 0.817 177.419 176.600 0.003 0.000 0.624 43 E CA 0.874 57.267 56.400 -0.011 0.000 1.405 43 E CB -1.357 28.343 29.700 0.000 0.000 1.797 43 E HN 0.232 nan 8.360 nan 0.000 0.400 44 M N 1.526 121.126 119.600 -0.000 0.000 2.686 44 M HA 0.067 4.547 4.480 -0.000 0.000 0.246 44 M C 0.475 176.745 176.300 -0.049 0.000 1.096 44 M CA 0.815 56.141 55.300 0.043 0.000 1.076 44 M CB 0.020 32.620 32.600 -0.000 0.000 1.504 44 M HN 0.264 nan 8.290 nan 0.000 0.524 45 V N -1.147 118.703 119.914 -0.107 0.000 2.644 45 V HA 0.408 4.528 4.120 -0.000 0.000 0.305 45 V C 1.240 177.173 176.094 -0.269 0.000 1.053 45 V CA 0.428 62.620 62.300 -0.180 0.000 1.186 45 V CB -0.510 31.246 31.823 -0.110 0.000 0.895 45 V HN 0.726 nan 8.190 nan 0.000 0.490 46 G N 3.263 111.838 108.800 -0.376 0.000 2.420 46 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.221 46 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.221 46 G C 0.207 174.906 174.900 -0.336 0.000 1.117 46 G CA 0.252 45.148 45.100 -0.341 0.000 0.657 46 G HN 1.151 nan 8.290 nan 0.000 0.512 47 H N 3.295 122.263 119.070 -0.171 0.000 3.232 47 H HA 0.360 4.916 4.556 -0.000 0.000 0.254 47 H C 0.922 176.147 175.328 -0.171 0.000 1.213 47 H CA 0.993 56.965 56.048 -0.126 0.000 1.503 47 H CB -0.404 29.302 29.762 -0.093 0.000 1.563 47 H HN 0.564 nan 8.280 nan 0.000 0.490 48 T N 1.639 116.170 114.554 -0.038 0.000 2.817 48 T HA 0.301 4.651 4.350 -0.000 0.000 0.295 48 T C 0.579 175.265 174.700 -0.023 0.000 0.958 48 T CA -0.735 61.326 62.100 -0.065 0.000 1.157 48 T CB -0.189 68.698 68.868 0.033 0.000 0.898 48 T HN 0.228 nan 8.240 nan 0.000 0.536 49 I N 2.670 123.213 120.570 -0.045 0.000 2.312 49 I HA 0.554 4.724 4.170 -0.000 0.000 0.290 49 I C 0.567 176.686 176.117 0.002 0.000 1.008 49 I CA -1.103 60.185 61.300 -0.021 0.000 1.226 49 I CB 0.978 38.961 38.000 -0.028 0.000 1.371 49 I HN 0.816 nan 8.210 nan 0.000 0.468 50 A N 6.321 129.148 122.820 0.012 0.000 2.366 50 A HA 0.741 5.061 4.320 -0.000 0.000 0.272 50 A C -0.139 177.509 177.584 0.106 0.000 1.135 50 A CA -0.358 51.710 52.037 0.052 0.000 0.804 50 A CB 0.387 19.404 19.000 0.028 0.000 1.064 50 A HN 0.541 nan 8.150 nan 0.000 0.499 51 V N 2.191 122.161 119.914 0.093 0.000 2.769 51 V HA 0.280 4.400 4.120 -0.000 0.000 0.312 51 V C -0.911 175.131 176.094 -0.086 0.000 1.061 51 V CA -0.588 61.739 62.300 0.045 0.000 0.931 51 V CB 1.753 33.603 31.823 0.046 0.000 1.010 51 V HN 0.787 nan 8.190 nan 0.000 0.433 52 Y N 4.402 124.469 120.300 -0.389 0.000 2.383 52 Y HA 0.291 4.841 4.550 -0.000 0.000 0.344 52 Y C 1.542 177.303 175.900 -0.232 0.000 0.986 52 Y CA -0.591 57.166 58.100 -0.571 0.000 1.175 52 Y CB 1.027 38.907 38.460 -0.967 0.000 1.152 52 Y HN 0.766 nan 8.280 nan 0.000 0.511 53 N N 2.730 121.166 118.700 -0.441 0.000 2.236 53 N HA 0.179 4.919 4.740 -0.000 0.000 0.196 53 N C 1.045 176.410 175.510 -0.242 0.000 1.114 53 N CA 0.736 53.644 53.050 -0.238 0.000 0.859 53 N CB 1.043 39.415 38.487 -0.192 0.000 0.982 53 N HN 0.894 nan 8.380 nan 0.000 0.493 54 G N 1.004 109.525 108.800 -0.464 0.000 2.428 54 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.199 54 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.199 54 G C 0.940 175.641 174.900 -0.332 0.000 1.005 54 G CA 0.382 45.359 45.100 -0.204 0.000 0.671 54 G HN 0.393 nan 8.290 nan 0.000 0.485 55 K N 0.526 120.588 120.400 -0.563 0.000 2.266 55 K HA 0.407 4.727 4.320 -0.000 0.000 0.209 55 K C 1.351 177.674 176.600 -0.463 0.000 1.065 55 K CA 1.592 57.671 56.287 -0.347 0.000 0.946 55 K CB 0.006 32.387 32.500 -0.199 0.000 1.069 55 K HN 0.686 nan 8.250 nan 0.000 0.472 56 Q N -1.788 117.621 119.800 -0.652 0.000 3.078 56 Q HA 0.350 4.690 4.340 -0.000 0.000 0.348 56 Q C -0.948 174.742 176.000 -0.516 0.000 0.861 56 Q CA -1.010 54.566 55.803 -0.379 0.000 0.822 56 Q CB 1.045 29.717 28.738 -0.110 0.000 1.395 56 Q HN 0.021 nan 8.270 nan 0.000 0.497 57 H N 0.930 119.950 119.070 -0.084 0.000 2.551 57 H HA 0.363 4.919 4.556 -0.000 0.000 0.321 57 H C -0.689 174.600 175.328 -0.065 0.000 1.028 57 H CA -0.450 55.554 56.048 -0.075 0.000 1.215 57 H CB 1.930 31.660 29.762 -0.053 0.000 1.414 57 H HN 0.490 nan 8.280 nan 0.000 0.480 58 V N 2.902 122.829 119.914 0.020 0.000 2.389 58 V HA 0.224 4.344 4.120 -0.000 0.000 0.264 58 V C -2.088 174.036 176.094 0.050 0.000 1.049 58 V CA -1.918 60.396 62.300 0.022 0.000 0.932 58 V CB 1.069 32.892 31.823 0.001 0.000 1.011 58 V HN 0.542 nan 8.190 nan 0.000 0.475 59 P HA 0.050 nan 4.420 nan 0.000 0.261 59 P C 0.303 177.644 177.300 0.068 0.000 1.650 59 P CA 0.221 63.353 63.100 0.053 0.000 0.846 59 P CB 0.221 31.951 31.700 0.050 0.000 1.758 60 V N 1.688 121.641 119.914 0.065 0.000 2.493 60 V HA -0.046 4.074 4.120 -0.000 0.000 0.292 60 V C 0.148 176.287 176.094 0.074 0.000 1.016 60 V CA -0.386 61.964 62.300 0.084 0.000 1.097 60 V CB -0.723 31.157 31.823 0.095 0.000 0.947 60 V HN 0.154 nan 8.190 nan 0.000 0.479 61 Y N 6.335 126.626 120.300 -0.014 0.000 2.511 61 Y HA 0.360 4.910 4.550 -0.000 0.000 0.347 61 Y C 0.085 175.936 175.900 -0.081 0.000 1.257 61 Y CA 0.119 58.198 58.100 -0.035 0.000 1.469 61 Y CB 0.905 39.350 38.460 -0.025 0.000 1.353 61 Y HN 0.699 nan 8.280 nan 0.000 0.617 62 I N 4.283 124.397 120.570 -0.760 0.000 2.447 62 I HA 0.350 4.520 4.170 -0.000 0.000 0.287 62 I C -0.750 175.044 176.117 -0.539 0.000 1.023 62 I CA 0.068 61.050 61.300 -0.529 0.000 1.083 62 I CB 1.724 39.481 38.000 -0.404 0.000 1.245 62 I HN 0.695 nan 8.210 nan 0.000 0.434 63 T N 4.039 118.457 114.554 -0.226 0.000 2.916 63 T HA 0.330 4.680 4.350 -0.000 0.000 0.292 63 T C 0.919 175.583 174.700 -0.059 0.000 1.064 63 T CA -0.109 61.948 62.100 -0.072 0.000 1.011 63 T CB 1.260 70.192 68.868 0.108 0.000 1.152 63 T HN 0.736 nan 8.240 nan 0.000 0.510 64 E N 1.599 121.787 120.200 -0.022 0.000 2.267 64 E HA -0.204 4.146 4.350 -0.000 0.000 0.197 64 E C 1.185 177.796 176.600 0.017 0.000 0.998 64 E CA 1.524 57.917 56.400 -0.012 0.000 0.830 64 E CB -0.379 29.319 29.700 -0.003 0.000 0.751 64 E HN 0.623 nan 8.360 nan 0.000 0.491 65 N N 1.315 120.038 118.700 0.038 0.000 2.094 65 N HA -0.128 4.612 4.740 -0.000 0.000 0.191 65 N C 0.764 176.350 175.510 0.126 0.000 1.023 65 N CA 1.836 54.932 53.050 0.077 0.000 0.857 65 N CB -0.255 38.285 38.487 0.088 0.000 1.013 65 N HN 0.431 nan 8.380 nan 0.000 0.426 66 M N -0.715 118.940 119.600 0.090 0.000 2.101 66 M HA 0.439 4.919 4.480 -0.000 0.000 0.340 66 M C -0.630 175.707 176.300 0.060 0.000 1.057 66 M CA -0.325 55.077 55.300 0.170 0.000 0.984 66 M CB 1.790 34.322 32.600 -0.114 0.000 1.560 66 M HN -0.218 nan 8.290 nan 0.000 0.435 67 V N 2.834 122.806 119.914 0.097 0.000 3.889 67 V HA 0.217 4.337 4.120 -0.000 0.000 0.184 67 V C 1.996 178.075 176.094 -0.025 0.000 1.311 67 V CA 1.126 63.425 62.300 -0.001 0.000 1.277 67 V CB -0.325 31.486 31.823 -0.020 0.000 1.364 67 V HN 0.982 nan 8.190 nan 0.000 0.567 68 G N 0.773 109.506 108.800 -0.111 0.000 2.498 68 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.219 68 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.219 68 G C 0.623 175.470 174.900 -0.090 0.000 1.119 68 G CA 0.494 45.516 45.100 -0.129 0.000 0.766 68 G HN 0.554 nan 8.290 nan 0.000 0.552 69 H N 0.612 119.772 119.070 0.150 0.000 2.690 69 H HA 0.233 4.789 4.556 -0.000 0.000 0.365 69 H C 0.362 175.820 175.328 0.218 0.000 1.142 69 H CA -0.025 56.167 56.048 0.240 0.000 1.417 69 H CB 0.850 30.910 29.762 0.496 0.000 1.446 69 H HN 0.034 nan 8.280 nan 0.000 0.599 70 K N 1.558 122.177 120.400 0.364 0.000 2.155 70 K HA 0.187 4.507 4.320 -0.000 0.000 0.237 70 K C 1.495 178.270 176.600 0.292 0.000 1.040 70 K CA -0.710 55.734 56.287 0.262 0.000 0.912 70 K CB 0.586 33.235 32.500 0.249 0.000 1.137 70 K HN 0.474 nan 8.250 nan 0.000 0.498 71 L N 0.979 122.316 121.223 0.189 0.000 2.599 71 L HA 0.048 4.388 4.340 -0.000 0.000 0.230 71 L C 1.611 178.598 176.870 0.194 0.000 1.141 71 L CA 0.535 55.477 54.840 0.170 0.000 0.877 71 L CB -0.284 41.829 42.059 0.090 0.000 1.009 71 L HN 0.806 nan 8.230 nan 0.000 0.447 72 G N -0.885 108.031 108.800 0.194 0.000 2.709 72 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.208 72 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.208 72 G C 1.311 176.266 174.900 0.092 0.000 1.129 72 G CA -0.155 45.024 45.100 0.133 0.000 0.793 72 G HN 0.282 nan 8.290 nan 0.000 0.524 73 E N -0.045 120.214 120.200 0.099 0.000 2.153 73 E HA -0.055 4.295 4.350 -0.000 0.000 0.194 73 E C 0.676 177.117 176.600 -0.264 0.000 0.988 73 E CA 0.601 56.931 56.400 -0.117 0.000 0.811 73 E CB -0.157 29.404 29.700 -0.232 0.000 0.746 73 E HN 0.541 nan 8.360 nan 0.000 0.466 74 F N 0.148 120.093 119.950 -0.009 0.000 2.798 74 F HA 0.313 4.840 4.527 -0.000 0.000 0.291 74 F C 0.215 176.005 175.800 -0.015 0.000 1.174 74 F CA -0.372 57.616 58.000 -0.019 0.000 1.392 74 F CB 0.812 39.804 39.000 -0.012 0.000 0.966 74 F HN -0.168 nan 8.300 nan 0.000 0.509 75 A N 1.426 124.292 122.820 0.077 0.000 2.599 75 A HA 0.488 4.808 4.320 -0.000 0.000 0.281 75 A C -2.718 174.855 177.584 -0.018 0.000 1.137 75 A CA -1.435 50.618 52.037 0.028 0.000 0.767 75 A CB 0.405 19.418 19.000 0.021 0.000 1.266 75 A HN -0.069 nan 8.150 nan 0.000 0.420 76 P HA 0.046 nan 4.420 nan 0.000 0.262 76 P C 1.028 178.300 177.300 -0.047 0.000 1.199 76 P CA 0.562 63.637 63.100 -0.041 0.000 0.763 76 P CB 0.792 32.470 31.700 -0.037 0.000 0.790 77 T N 1.296 115.827 114.554 -0.038 0.000 3.035 77 T HA 0.083 4.433 4.350 -0.000 0.000 0.259 77 T C 0.828 175.511 174.700 -0.029 0.000 1.078 77 T CA 0.306 62.383 62.100 -0.038 0.000 1.132 77 T CB 0.189 69.045 68.868 -0.019 0.000 0.900 77 T HN 0.308 nan 8.240 nan 0.000 0.480 78 R N 1.648 122.138 120.500 -0.017 0.000 2.711 78 R HA 0.540 4.880 4.340 -0.000 0.000 0.284 78 R C -0.882 175.427 176.300 0.014 0.000 0.968 78 R CA -0.637 55.464 56.100 0.001 0.000 0.924 78 R CB 1.621 31.928 30.300 0.013 0.000 1.162 78 R HN 0.223 nan 8.270 nan 0.000 0.465 79 T N 0.643 115.219 114.554 0.036 0.000 2.733 79 T HA 0.273 4.623 4.350 -0.000 0.000 0.294 79 T C -0.408 174.394 174.700 0.171 0.000 0.956 79 T CA -0.508 61.630 62.100 0.065 0.000 0.987 79 T CB 0.400 69.293 68.868 0.042 0.000 0.920 79 T HN 0.785 nan 8.240 nan 0.000 0.470 80 Y N 1.247 121.534 120.300 -0.021 0.000 3.967 80 Y HA -0.157 4.393 4.550 -0.000 0.000 0.249 80 Y C -0.429 175.459 175.900 -0.019 0.000 1.748 80 Y CA -0.794 57.296 58.100 -0.018 0.000 2.027 80 Y CB -1.389 37.062 38.460 -0.015 0.000 1.699 80 Y HN 0.657 nan 8.280 nan 0.000 0.662 81 R N 1.487 121.920 120.500 -0.112 0.000 2.522 81 R HA 0.684 5.024 4.340 -0.000 0.000 0.284 81 R C 0.884 177.047 176.300 -0.229 0.000 1.032 81 R CA 0.808 56.828 56.100 -0.134 0.000 1.049 81 R CB 0.574 30.822 30.300 -0.087 0.000 0.956 81 R HN 0.758 nan 8.270 nan 0.000 0.422 82 G N 0.000 108.688 108.800 -0.187 0.000 5.446 82 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 82 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 82 G CA 0.000 nan 45.100 nan 0.000 0.502 82 G HN 0.000 nan 8.290 nan 0.000 0.925