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 2v75_1_A DATA FIRST_RESID 6 DATA SEQUENCE YTENLKVIVA EKLAGIPNFN EDIKYVAEYI VLLIVNGGTV ESVVDELASL DATA SEQUENCE FDSVSRDTLA NVVQTAFFAL EALQQGESAE NIVSKIRMMN 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 6 Y HA 0.000 nan 4.550 nan 0.000 0.201 6 Y C 0.000 175.882 175.900 -0.030 0.000 1.272 6 Y CA 0.000 58.086 58.100 -0.023 0.000 1.940 6 Y CB 0.000 38.446 38.460 -0.024 0.000 1.050 7 T N 0.207 114.803 114.554 0.071 0.000 2.904 7 T HA -0.093 4.258 4.350 0.002 0.000 0.267 7 T C 1.660 176.370 174.700 0.017 0.000 1.059 7 T CA 1.799 63.917 62.100 0.030 0.000 1.137 7 T CB 0.111 68.979 68.868 0.001 0.000 0.879 7 T HN 0.193 nan 8.240 nan 0.000 0.467 8 E N 1.457 121.666 120.200 0.015 0.000 2.072 8 E HA -0.001 4.350 4.350 0.002 0.000 0.190 8 E C 2.192 178.804 176.600 0.019 0.000 0.982 8 E CA 0.670 57.075 56.400 0.009 0.000 0.803 8 E CB -0.373 29.328 29.700 0.001 0.000 0.755 8 E HN 0.361 nan 8.360 nan 0.000 0.453 9 N N 0.929 119.653 118.700 0.040 0.000 2.244 9 N HA -0.122 4.619 4.740 0.002 0.000 0.183 9 N C 1.863 177.391 175.510 0.030 0.000 1.016 9 N CA 0.390 53.467 53.050 0.045 0.000 0.866 9 N CB -0.269 38.266 38.487 0.081 0.000 0.980 9 N HN 0.085 nan 8.380 nan 0.000 0.430 10 L N 1.749 122.991 121.223 0.031 0.000 2.083 10 L HA -0.082 4.259 4.340 0.002 0.000 0.209 10 L C 1.867 178.725 176.870 -0.021 0.000 1.083 10 L CA 1.665 56.504 54.840 -0.003 0.000 0.752 10 L CB -0.301 41.749 42.059 -0.015 0.000 0.899 10 L HN 0.007 nan 8.230 nan 0.000 0.433 11 K N -1.455 118.935 120.400 -0.016 0.000 2.097 11 K HA -0.107 4.214 4.320 0.002 0.000 0.206 11 K C 1.948 178.536 176.600 -0.019 0.000 1.049 11 K CA 1.403 57.677 56.287 -0.022 0.000 0.933 11 K CB -0.233 32.259 32.500 -0.014 0.000 0.717 11 K HN 0.217 nan 8.250 nan 0.000 0.442 12 V N 1.628 121.536 119.914 -0.009 0.000 2.358 12 V HA -0.225 3.896 4.120 0.002 0.000 0.246 12 V C 2.120 178.203 176.094 -0.019 0.000 1.047 12 V CA 1.548 63.843 62.300 -0.010 0.000 1.035 12 V CB -0.308 31.514 31.823 -0.001 0.000 0.658 12 V HN 0.269 nan 8.190 nan 0.000 0.452 13 I N -0.549 120.010 120.570 -0.017 0.000 2.315 13 I HA -0.185 3.986 4.170 0.002 0.000 0.248 13 I C 2.316 178.409 176.117 -0.040 0.000 1.117 13 I CA 1.058 62.345 61.300 -0.022 0.000 1.404 13 I CB -0.261 37.733 38.000 -0.011 0.000 1.071 13 I HN 0.139 nan 8.210 nan 0.000 0.419 14 V N 0.939 120.824 119.914 -0.049 0.000 2.307 14 V HA -0.286 3.835 4.120 0.002 0.000 0.245 14 V C 2.736 178.772 176.094 -0.097 0.000 1.045 14 V CA 1.918 64.174 62.300 -0.072 0.000 1.024 14 V CB -1.042 30.738 31.823 -0.072 0.000 0.651 14 V HN 0.490 nan 8.190 nan 0.000 0.449 15 A N -0.302 122.472 122.820 -0.077 0.000 1.917 15 A HA -0.254 4.067 4.320 0.002 0.000 0.219 15 A C 2.190 179.719 177.584 -0.092 0.000 1.182 15 A CA 1.919 53.907 52.037 -0.081 0.000 0.633 15 A CB -0.447 18.530 19.000 -0.040 0.000 0.819 15 A HN 0.557 nan 8.150 nan 0.000 0.448 16 E N -0.319 119.839 120.200 -0.069 0.000 2.077 16 E HA -0.197 4.154 4.350 0.002 0.000 0.193 16 E C 2.003 178.550 176.600 -0.088 0.000 0.989 16 E CA 1.581 57.943 56.400 -0.063 0.000 0.800 16 E CB -0.259 29.416 29.700 -0.041 0.000 0.746 16 E HN 0.616 nan 8.360 nan 0.000 0.452 17 K N 1.387 121.726 120.400 -0.102 0.000 2.026 17 K HA -0.068 4.253 4.320 0.002 0.000 0.208 17 K C 2.232 178.714 176.600 -0.197 0.000 1.048 17 K CA 0.899 57.114 56.287 -0.122 0.000 0.929 17 K CB -0.517 31.920 32.500 -0.105 0.000 0.713 17 K HN 0.046 nan 8.250 nan 0.000 0.439 18 L N 0.229 121.282 121.223 -0.283 0.000 2.042 18 L HA -0.167 4.175 4.340 0.002 0.000 0.210 18 L C 2.422 179.036 176.870 -0.427 0.000 1.076 18 L CA 1.374 55.890 54.840 -0.539 0.000 0.749 18 L CB -0.717 40.965 42.059 -0.629 0.000 0.893 18 L HN 0.292 nan 8.230 nan 0.000 0.432 19 A N 0.060 122.747 122.820 -0.222 0.000 2.125 19 A HA -0.078 4.243 4.320 0.002 0.000 0.219 19 A C 2.179 179.713 177.584 -0.083 0.000 1.156 19 A CA 1.527 53.495 52.037 -0.115 0.000 0.671 19 A CB -0.804 18.158 19.000 -0.064 0.000 0.794 19 A HN 0.473 nan 8.150 nan 0.000 0.459 20 G N -0.983 107.754 108.800 -0.105 0.000 3.088 20 G HA2 0.347 4.308 3.960 0.002 0.000 0.217 20 G HA3 0.347 4.308 3.960 0.002 0.000 0.217 20 G C 0.398 175.266 174.900 -0.053 0.000 1.159 20 G CA -0.247 44.814 45.100 -0.064 0.000 0.760 20 G HN 0.420 nan 8.290 nan 0.000 0.550 21 I N 2.298 122.822 120.570 -0.077 0.000 2.337 21 I HA 0.200 4.371 4.170 0.002 0.000 0.291 21 I C -2.094 174.058 176.117 0.057 0.000 1.046 21 I CA -1.942 59.344 61.300 -0.023 0.000 1.324 21 I CB 1.485 39.449 38.000 -0.060 0.000 1.409 21 I HN -0.110 nan 8.210 nan 0.000 0.494 22 P HA 0.111 nan 4.420 nan 0.000 0.268 22 P C -0.306 177.045 177.300 0.085 0.000 1.204 22 P CA 0.122 63.255 63.100 0.055 0.000 0.768 22 P CB 0.257 31.976 31.700 0.033 0.000 0.842 23 N N -0.972 117.775 118.700 0.078 0.000 2.782 23 N HA -0.241 4.500 4.740 0.002 0.000 0.251 23 N C -0.673 174.886 175.510 0.082 0.000 1.101 23 N CA 0.252 53.339 53.050 0.062 0.000 0.764 23 N CB -2.069 36.441 38.487 0.039 0.000 1.122 23 N HN 0.364 nan 8.380 nan 0.000 0.561 24 F N 2.215 122.154 119.950 -0.017 0.000 2.438 24 F HA 0.251 4.779 4.527 0.001 0.000 0.360 24 F C 1.468 177.252 175.800 -0.026 0.000 1.118 24 F CA -0.539 57.444 58.000 -0.028 0.000 1.164 24 F CB 0.422 39.398 39.000 -0.042 0.000 1.131 24 F HN 0.128 nan 8.300 nan 0.000 0.527 25 N N 3.870 122.307 118.700 -0.439 0.000 2.254 25 N HA -0.021 4.720 4.740 0.002 0.000 0.190 25 N C -0.211 175.134 175.510 -0.275 0.000 1.107 25 N CA 0.158 53.061 53.050 -0.245 0.000 0.869 25 N CB -0.006 38.385 38.487 -0.160 0.000 0.983 25 N HN 0.496 nan 8.380 nan 0.000 0.487 26 E N 0.849 120.697 120.200 -0.586 0.000 2.312 26 E HA 0.034 4.385 4.350 0.002 0.000 0.259 26 E C -0.786 175.796 176.600 -0.030 0.000 1.122 26 E CA -0.515 55.682 56.400 -0.337 0.000 0.922 26 E CB 0.820 30.157 29.700 -0.605 0.000 1.109 26 E HN 0.162 nan 8.360 nan 0.000 0.442 27 D N 1.533 121.966 120.400 0.055 0.000 2.363 27 D HA -0.001 4.640 4.640 0.002 0.000 0.263 27 D C 0.978 177.392 176.300 0.189 0.000 1.258 27 D CA 0.146 54.221 54.000 0.126 0.000 0.907 27 D CB 0.272 41.150 40.800 0.129 0.000 1.107 27 D HN 0.374 nan 8.370 nan 0.000 0.495 28 I N 3.787 124.467 120.570 0.182 0.000 2.252 28 I HA -0.224 3.947 4.170 0.002 0.000 0.245 28 I C 2.464 178.635 176.117 0.090 0.000 1.102 28 I CA 0.810 62.194 61.300 0.141 0.000 1.385 28 I CB -0.034 38.009 38.000 0.073 0.000 1.064 28 I HN 0.418 nan 8.210 nan 0.000 0.414 29 K N 0.260 120.722 120.400 0.105 0.000 2.057 29 K HA -0.262 4.059 4.320 0.002 0.000 0.207 29 K C 2.358 179.042 176.600 0.141 0.000 1.049 29 K CA 1.657 58.001 56.287 0.095 0.000 0.931 29 K CB -0.226 32.332 32.500 0.095 0.000 0.714 29 K HN 0.218 nan 8.250 nan 0.000 0.440 30 Y N 0.944 121.288 120.300 0.073 0.000 2.163 30 Y HA -0.186 4.365 4.550 0.002 0.000 0.288 30 Y C 1.838 177.827 175.900 0.147 0.000 1.136 30 Y CA 1.316 59.486 58.100 0.117 0.000 1.147 30 Y CB -0.352 38.188 38.460 0.133 0.000 0.987 30 Y HN -0.176 nan 8.280 nan 0.000 0.509 31 V N 0.771 120.725 119.914 0.066 0.000 2.332 31 V HA -0.367 3.754 4.120 0.002 0.000 0.248 31 V C 2.706 178.767 176.094 -0.055 0.000 1.055 31 V CA 1.958 64.207 62.300 -0.085 0.000 1.038 31 V CB -1.731 29.993 31.823 -0.166 0.000 0.651 31 V HN 0.571 nan 8.190 nan 0.000 0.450 32 A N -0.692 122.106 122.820 -0.036 0.000 1.902 32 A HA -0.219 4.102 4.320 0.002 0.000 0.217 32 A C 2.242 179.801 177.584 -0.042 0.000 1.181 32 A CA 1.727 53.739 52.037 -0.042 0.000 0.623 32 A CB -0.424 18.555 19.000 -0.034 0.000 0.818 32 A HN 0.563 nan 8.150 nan 0.000 0.443 33 E N -1.534 118.640 120.200 -0.043 0.000 2.106 33 E HA -0.193 4.159 4.350 0.002 0.000 0.192 33 E C 1.838 178.380 176.600 -0.097 0.000 0.984 33 E CA 1.325 57.691 56.400 -0.057 0.000 0.806 33 E CB -0.316 29.369 29.700 -0.025 0.000 0.750 33 E HN 0.809 nan 8.360 nan 0.000 0.458 34 Y N 1.221 121.361 120.300 -0.267 0.000 2.200 34 Y HA -0.148 4.404 4.550 0.004 0.000 0.290 34 Y C 2.246 178.078 175.900 -0.113 0.000 1.137 34 Y CA 1.215 59.174 58.100 -0.235 0.000 1.163 34 Y CB -0.107 38.169 38.460 -0.307 0.000 0.988 34 Y HN -0.067 nan 8.280 nan 0.000 0.518 35 I N -1.213 119.407 120.570 0.082 0.000 2.163 35 I HA -0.341 3.830 4.170 0.002 0.000 0.243 35 I C 2.117 178.183 176.117 -0.085 0.000 1.085 35 I CA 1.387 62.699 61.300 0.020 0.000 1.347 35 I CB -0.566 37.431 38.000 -0.005 0.000 1.044 35 I HN 0.057 nan 8.210 nan 0.000 0.408 36 V N 0.630 120.485 119.914 -0.098 0.000 2.427 36 V HA -0.245 3.876 4.120 0.002 0.000 0.248 36 V C 2.351 178.368 176.094 -0.128 0.000 1.051 36 V CA 1.402 63.631 62.300 -0.119 0.000 1.048 36 V CB -0.483 31.288 31.823 -0.086 0.000 0.666 36 V HN 0.367 nan 8.190 nan 0.000 0.456 37 L N -0.203 120.927 121.223 -0.154 0.000 2.012 37 L HA -0.170 4.171 4.340 0.002 0.000 0.210 37 L C 2.189 178.958 176.870 -0.169 0.000 1.073 37 L CA 1.994 56.724 54.840 -0.184 0.000 0.748 37 L CB -0.459 41.420 42.059 -0.299 0.000 0.891 37 L HN 0.203 nan 8.230 nan 0.000 0.431 38 L N -1.186 119.934 121.223 -0.172 0.000 2.093 38 L HA -0.202 4.139 4.340 0.002 0.000 0.208 38 L C 2.453 179.284 176.870 -0.064 0.000 1.085 38 L CA 1.372 56.156 54.840 -0.093 0.000 0.755 38 L CB -0.382 41.668 42.059 -0.016 0.000 0.904 38 L HN 0.297 nan 8.230 nan 0.000 0.435 39 I N -1.318 119.168 120.570 -0.140 0.000 2.235 39 I HA -0.204 3.967 4.170 0.002 0.000 0.241 39 I C 2.413 178.463 176.117 -0.111 0.000 1.085 39 I CA 0.701 61.861 61.300 -0.232 0.000 1.378 39 I CB -0.157 37.512 38.000 -0.551 0.000 1.076 39 I HN -0.062 nan 8.210 nan 0.000 0.415 40 V N 1.279 121.132 119.914 -0.103 0.000 2.568 40 V HA -0.258 3.864 4.120 0.002 0.000 0.253 40 V C 1.658 177.740 176.094 -0.020 0.000 1.072 40 V CA 1.653 63.923 62.300 -0.050 0.000 1.084 40 V CB -0.734 31.059 31.823 -0.050 0.000 0.676 40 V HN 0.462 nan 8.190 nan 0.000 0.469 41 N N -0.137 118.548 118.700 -0.027 0.000 2.370 41 N HA 0.108 4.849 4.740 0.002 0.000 0.198 41 N C 1.325 176.847 175.510 0.019 0.000 1.156 41 N CA 0.957 54.001 53.050 -0.010 0.000 0.839 41 N CB 0.992 39.462 38.487 -0.029 0.000 0.989 41 N HN 0.596 nan 8.380 nan 0.000 0.468 42 G N -0.057 108.772 108.800 0.048 0.000 2.138 42 G HA2 -0.188 3.773 3.960 0.002 0.000 0.193 42 G HA3 -0.188 3.773 3.960 0.002 0.000 0.193 42 G C 0.438 175.403 174.900 0.109 0.000 0.998 42 G CA -0.264 44.883 45.100 0.079 0.000 0.668 42 G HN 0.490 nan 8.290 nan 0.000 0.516 43 G N 0.339 109.223 108.800 0.139 0.000 2.554 43 G HA2 0.584 4.545 3.960 0.002 0.000 0.238 43 G HA3 0.584 4.545 3.960 0.002 0.000 0.238 43 G C 0.736 175.781 174.900 0.242 0.000 1.259 43 G CA 0.956 46.160 45.100 0.173 0.000 0.843 43 G HN 1.344 nan 8.290 nan 0.000 0.582 44 T N -1.165 113.467 114.554 0.130 0.000 2.849 44 T HA 0.237 4.588 4.350 0.002 0.000 0.284 44 T C 1.620 176.349 174.700 0.049 0.000 1.004 44 T CA -0.339 61.775 62.100 0.024 0.000 1.021 44 T CB 1.388 70.251 68.868 -0.007 0.000 1.013 44 T HN 0.187 nan 8.240 nan 0.000 0.527 45 V N 2.078 121.903 119.914 -0.147 0.000 2.287 45 V HA -0.202 3.919 4.120 0.002 0.000 0.248 45 V C 3.010 179.151 176.094 0.078 0.000 1.053 45 V CA 2.284 64.568 62.300 -0.027 0.000 1.027 45 V CB -1.037 30.698 31.823 -0.148 0.000 0.646 45 V HN 1.023 nan 8.190 nan 0.000 0.447 46 E N 1.612 121.830 120.200 0.031 0.000 2.058 46 E HA -0.268 4.083 4.350 0.002 0.000 0.194 46 E C 2.342 178.984 176.600 0.069 0.000 0.997 46 E CA 2.049 58.477 56.400 0.045 0.000 0.801 46 E CB -0.829 28.884 29.700 0.022 0.000 0.746 46 E HN 0.699 nan 8.360 nan 0.000 0.450 47 S N 1.102 116.847 115.700 0.075 0.000 2.383 47 S HA -0.083 4.388 4.470 0.002 0.000 0.227 47 S C 2.271 176.941 174.600 0.117 0.000 1.026 47 S CA 1.155 59.406 58.200 0.085 0.000 0.981 47 S CB -0.513 62.733 63.200 0.077 0.000 0.818 47 S HN 0.157 nan 8.310 nan 0.000 0.472 48 V N 1.578 121.586 119.914 0.156 0.000 2.379 48 V HA -0.072 4.049 4.120 0.002 0.000 0.245 48 V C 2.702 178.893 176.094 0.161 0.000 1.044 48 V CA 1.472 63.877 62.300 0.175 0.000 1.036 48 V CB -0.764 31.194 31.823 0.225 0.000 0.664 48 V HN 0.456 nan 8.190 nan 0.000 0.453 49 V N 0.215 120.217 119.914 0.146 0.000 2.295 49 V HA -0.257 3.865 4.120 0.002 0.000 0.246 49 V C 2.347 178.506 176.094 0.109 0.000 1.049 49 V CA 2.165 64.540 62.300 0.125 0.000 1.024 49 V CB -0.749 31.136 31.823 0.104 0.000 0.648 49 V HN 0.517 nan 8.190 nan 0.000 0.447 50 D N -0.124 120.331 120.400 0.091 0.000 2.133 50 D HA -0.244 4.397 4.640 0.002 0.000 0.192 50 D C 2.175 178.522 176.300 0.078 0.000 1.001 50 D CA 2.003 56.047 54.000 0.074 0.000 0.844 50 D CB -0.184 40.654 40.800 0.062 0.000 0.944 50 D HN 0.611 nan 8.370 nan 0.000 0.447 51 E N 0.280 120.542 120.200 0.103 0.000 2.072 51 E HA -0.091 4.260 4.350 0.002 0.000 0.191 51 E C 2.261 178.917 176.600 0.093 0.000 0.985 51 E CA 0.687 57.155 56.400 0.113 0.000 0.801 51 E CB -0.321 29.487 29.700 0.181 0.000 0.750 51 E HN 0.242 nan 8.360 nan 0.000 0.452 52 L N 0.113 121.426 121.223 0.150 0.000 2.046 52 L HA -0.109 4.232 4.340 0.002 0.000 0.208 52 L C 2.586 179.563 176.870 0.178 0.000 1.077 52 L CA 1.076 56.044 54.840 0.213 0.000 0.747 52 L CB -0.602 41.618 42.059 0.268 0.000 0.896 52 L HN 0.251 nan 8.230 nan 0.000 0.432 53 A N 0.122 123.015 122.820 0.122 0.000 1.972 53 A HA -0.227 4.094 4.320 0.002 0.000 0.219 53 A C 2.533 180.126 177.584 0.016 0.000 1.169 53 A CA 1.958 54.046 52.037 0.085 0.000 0.635 53 A CB -0.670 18.372 19.000 0.069 0.000 0.810 53 A HN 0.529 nan 8.150 nan 0.000 0.446 54 S N -0.966 114.724 115.700 -0.017 0.000 2.423 54 S HA -0.039 4.432 4.470 0.002 0.000 0.231 54 S C 1.590 176.080 174.600 -0.183 0.000 1.014 54 S CA 1.450 59.609 58.200 -0.069 0.000 0.965 54 S CB -0.325 62.850 63.200 -0.042 0.000 0.785 54 S HN 0.257 nan 8.310 nan 0.000 0.495 55 L N -0.628 120.390 121.223 -0.342 0.000 2.354 55 L HA 0.463 4.804 4.340 0.002 0.000 0.212 55 L C -0.438 175.856 176.870 -0.960 0.000 1.091 55 L CA 0.779 55.149 54.840 -0.783 0.000 0.828 55 L CB -0.048 41.219 42.059 -1.319 0.000 0.973 55 L HN 0.279 nan 8.230 nan 0.000 0.461 56 F N -0.563 119.361 119.950 -0.043 0.000 2.771 56 F HA 0.242 4.770 4.527 0.001 0.000 0.365 56 F C 0.465 176.245 175.800 -0.033 0.000 1.169 56 F CA -1.618 56.356 58.000 -0.043 0.000 1.093 56 F CB 0.638 39.620 39.000 -0.031 0.000 1.363 56 F HN -0.025 nan 8.300 nan 0.000 0.496 57 D N -1.192 119.255 120.400 0.077 0.000 2.349 57 D HA -0.072 4.569 4.640 0.002 0.000 0.224 57 D C 1.443 177.767 176.300 0.040 0.000 1.029 57 D CA 0.713 54.740 54.000 0.045 0.000 0.879 57 D CB -0.245 40.560 40.800 0.009 0.000 0.906 57 D HN 0.333 nan 8.370 nan 0.000 0.528 58 S N -0.679 115.045 115.700 0.040 0.000 2.558 58 S HA 0.170 4.641 4.470 0.002 0.000 0.217 58 S C 0.617 175.211 174.600 -0.011 0.000 0.975 58 S CA -0.443 57.750 58.200 -0.011 0.000 0.912 58 S CB -0.102 63.056 63.200 -0.070 0.000 0.776 58 S HN 0.084 nan 8.310 nan 0.000 0.526 59 V N 2.761 122.701 119.914 0.043 0.000 2.487 59 V HA 0.556 4.677 4.120 0.002 0.000 0.298 59 V C 0.339 176.488 176.094 0.092 0.000 1.028 59 V CA -0.936 61.414 62.300 0.085 0.000 0.860 59 V CB 1.528 33.440 31.823 0.149 0.000 0.991 59 V HN 0.467 nan 8.190 nan 0.000 0.427 60 S N 4.220 119.967 115.700 0.079 0.000 2.579 60 S HA 0.189 4.660 4.470 0.002 0.000 0.275 60 S C 1.121 175.764 174.600 0.072 0.000 1.345 60 S CA -0.034 58.204 58.200 0.064 0.000 1.031 60 S CB 0.921 64.151 63.200 0.050 0.000 0.892 60 S HN 0.812 nan 8.310 nan 0.000 0.529 61 R N 0.862 121.398 120.500 0.061 0.000 2.096 61 R HA -0.157 4.184 4.340 0.002 0.000 0.235 61 R C 1.700 178.033 176.300 0.055 0.000 1.127 61 R CA 1.988 58.125 56.100 0.062 0.000 0.968 61 R CB -0.724 29.607 30.300 0.051 0.000 0.861 61 R HN 0.913 nan 8.270 nan 0.000 0.440 62 D N -0.830 119.597 120.400 0.044 0.000 2.104 62 D HA -0.143 4.499 4.640 0.002 0.000 0.194 62 D C 1.441 177.764 176.300 0.038 0.000 0.994 62 D CA 2.087 56.108 54.000 0.036 0.000 0.830 62 D CB -0.016 40.800 40.800 0.027 0.000 0.959 62 D HN 0.166 nan 8.370 nan 0.000 0.452 63 T N -0.053 114.528 114.554 0.046 0.000 2.746 63 T HA -0.093 4.258 4.350 0.002 0.000 0.267 63 T C 2.009 176.740 174.700 0.051 0.000 1.039 63 T CA 0.822 62.950 62.100 0.047 0.000 1.142 63 T CB -0.288 68.621 68.868 0.068 0.000 0.866 63 T HN 0.146 nan 8.240 nan 0.000 0.444 64 L N 0.748 122.015 121.223 0.074 0.000 2.046 64 L HA -0.109 4.232 4.340 0.002 0.000 0.208 64 L C 3.043 179.957 176.870 0.072 0.000 1.077 64 L CA 1.258 56.148 54.840 0.083 0.000 0.747 64 L CB -0.688 41.439 42.059 0.113 0.000 0.896 64 L HN 0.236 nan 8.230 nan 0.000 0.432 65 A N 0.062 122.922 122.820 0.067 0.000 1.908 65 A HA -0.286 4.035 4.320 0.002 0.000 0.218 65 A C 2.161 179.778 177.584 0.054 0.000 1.181 65 A CA 2.173 54.249 52.037 0.065 0.000 0.627 65 A CB -0.936 18.094 19.000 0.050 0.000 0.818 65 A HN 0.568 nan 8.150 nan 0.000 0.445 66 N N 0.024 118.743 118.700 0.032 0.000 2.104 66 N HA -0.155 4.586 4.740 0.002 0.000 0.190 66 N C 1.717 177.234 175.510 0.012 0.000 1.024 66 N CA 1.934 54.992 53.050 0.012 0.000 0.853 66 N CB -0.121 38.363 38.487 -0.005 0.000 1.008 66 N HN 0.256 nan 8.380 nan 0.000 0.424 67 V N 1.001 120.919 119.914 0.008 0.000 2.307 67 V HA -0.177 3.944 4.120 0.002 0.000 0.245 67 V C 2.544 178.655 176.094 0.029 0.000 1.045 67 V CA 1.191 63.484 62.300 -0.012 0.000 1.024 67 V CB -0.435 31.362 31.823 -0.043 0.000 0.651 67 V HN 0.152 nan 8.190 nan 0.000 0.449 68 V N -0.370 119.588 119.914 0.072 0.000 2.295 68 V HA -0.348 3.773 4.120 0.002 0.000 0.246 68 V C 2.491 178.732 176.094 0.245 0.000 1.049 68 V CA 2.186 64.573 62.300 0.144 0.000 1.024 68 V CB -0.821 31.116 31.823 0.190 0.000 0.648 68 V HN 0.578 nan 8.190 nan 0.000 0.447 69 Q N -0.328 119.586 119.800 0.191 0.000 2.077 69 Q HA -0.242 4.099 4.340 0.002 0.000 0.206 69 Q C 2.341 178.458 176.000 0.196 0.000 0.989 69 Q CA 2.341 58.257 55.803 0.188 0.000 0.853 69 Q CB -0.484 28.304 28.738 0.084 0.000 0.907 69 Q HN 0.642 nan 8.270 nan 0.000 0.418 70 T N 0.633 115.248 114.554 0.101 0.000 2.821 70 T HA -0.121 4.230 4.350 0.002 0.000 0.267 70 T C 1.851 176.626 174.700 0.125 0.000 1.046 70 T CA 1.081 63.227 62.100 0.078 0.000 1.139 70 T CB -0.256 68.614 68.868 0.003 0.000 0.871 70 T HN 0.411 nan 8.240 nan 0.000 0.454 71 A N 0.952 123.821 122.820 0.081 0.000 1.858 71 A HA -0.000 4.321 4.320 0.002 0.000 0.216 71 A C 1.971 179.573 177.584 0.031 0.000 1.190 71 A CA 1.322 53.360 52.037 0.001 0.000 0.617 71 A CB -1.030 17.906 19.000 -0.106 0.000 0.827 71 A HN 0.446 nan 8.150 nan 0.000 0.443 72 F N -1.664 118.325 119.950 0.065 0.000 2.134 72 F HA -0.074 4.452 4.527 -0.001 0.000 0.299 72 F C 2.030 177.861 175.800 0.051 0.000 1.097 72 F CA 1.503 59.531 58.000 0.046 0.000 1.264 72 F CB -0.563 38.466 39.000 0.048 0.000 1.001 72 F HN 0.312 nan 8.300 nan 0.000 0.479 73 F N 0.413 120.460 119.950 0.161 0.000 2.095 73 F HA -0.244 4.284 4.527 0.003 0.000 0.298 73 F C 2.421 178.229 175.800 0.014 0.000 1.104 73 F CA 1.528 59.568 58.000 0.066 0.000 1.232 73 F CB -0.609 38.417 39.000 0.043 0.000 0.987 73 F HN -0.073 nan 8.300 nan 0.000 0.475 74 A N -0.063 122.897 122.820 0.233 0.000 1.908 74 A HA -0.205 4.116 4.320 0.002 0.000 0.218 74 A C 2.051 179.612 177.584 -0.039 0.000 1.181 74 A CA 1.746 53.840 52.037 0.094 0.000 0.627 74 A CB -1.226 17.814 19.000 0.065 0.000 0.818 74 A HN 0.478 nan 8.150 nan 0.000 0.445 75 L N -0.030 121.162 121.223 -0.052 0.000 2.012 75 L HA -0.172 4.169 4.340 0.002 0.000 0.210 75 L C 2.290 179.043 176.870 -0.195 0.000 1.073 75 L CA 2.873 57.639 54.840 -0.122 0.000 0.748 75 L CB -0.726 41.285 42.059 -0.080 0.000 0.891 75 L HN 0.484 nan 8.230 nan 0.000 0.431 76 E N -0.118 119.987 120.200 -0.160 0.000 2.051 76 E HA -0.178 4.173 4.350 0.002 0.000 0.192 76 E C 2.096 178.542 176.600 -0.256 0.000 0.991 76 E CA 1.646 57.920 56.400 -0.211 0.000 0.799 76 E CB -0.486 29.058 29.700 -0.260 0.000 0.748 76 E HN 0.544 nan 8.360 nan 0.000 0.449 77 A N 0.655 123.322 122.820 -0.255 0.000 1.883 77 A HA -0.168 4.153 4.320 0.002 0.000 0.217 77 A C 2.394 179.856 177.584 -0.202 0.000 1.186 77 A CA 1.660 53.581 52.037 -0.193 0.000 0.624 77 A CB -0.925 18.020 19.000 -0.091 0.000 0.822 77 A HN 0.352 nan 8.150 nan 0.000 0.444 78 L N -0.952 120.108 121.223 -0.272 0.000 2.013 78 L HA -0.317 4.025 4.340 0.002 0.000 0.212 78 L C 2.914 179.378 176.870 -0.677 0.000 1.073 78 L CA 1.987 56.562 54.840 -0.441 0.000 0.753 78 L CB -0.696 41.019 42.059 -0.575 0.000 0.890 78 L HN 0.486 nan 8.230 nan 0.000 0.432 79 Q N -0.507 118.864 119.800 -0.715 0.000 2.234 79 Q HA -0.254 4.087 4.340 0.002 0.000 0.206 79 Q C 2.009 177.912 176.000 -0.161 0.000 0.980 79 Q CA 1.368 56.913 55.803 -0.429 0.000 0.869 79 Q CB -0.074 28.517 28.738 -0.244 0.000 0.912 79 Q HN 0.584 nan 8.270 nan 0.000 0.436 80 Q N -1.312 118.392 119.800 -0.160 0.000 2.444 80 Q HA 0.075 4.416 4.340 0.002 0.000 0.206 80 Q C 0.730 176.699 176.000 -0.052 0.000 0.948 80 Q CA 0.474 56.225 55.803 -0.088 0.000 0.946 80 Q CB 0.757 29.435 28.738 -0.100 0.000 1.027 80 Q HN 0.529 nan 8.270 nan 0.000 0.513 81 G N 1.652 110.419 108.800 -0.055 0.000 2.163 81 G HA2 -0.259 3.702 3.960 0.002 0.000 0.213 81 G HA3 -0.259 3.702 3.960 0.002 0.000 0.213 81 G C -0.077 174.823 174.900 -0.001 0.000 0.991 81 G CA 0.073 45.175 45.100 0.004 0.000 0.653 81 G HN 0.330 nan 8.290 nan 0.000 0.518 82 E N 1.775 121.956 120.200 -0.032 0.000 2.413 82 E HA 0.496 4.847 4.350 0.002 0.000 0.263 82 E C 0.985 177.586 176.600 0.001 0.000 1.015 82 E CA 0.479 56.870 56.400 -0.015 0.000 0.916 82 E CB 0.564 30.249 29.700 -0.025 0.000 0.947 82 E HN 0.789 nan 8.360 nan 0.000 0.440 83 S N 3.334 119.043 115.700 0.015 0.000 2.565 83 S HA 0.412 4.883 4.470 0.002 0.000 0.276 83 S C 1.105 175.720 174.600 0.024 0.000 1.326 83 S CA -0.212 58.004 58.200 0.027 0.000 1.045 83 S CB 1.512 64.727 63.200 0.024 0.000 0.918 83 S HN 0.692 nan 8.310 nan 0.000 0.505 84 A N 2.890 125.731 122.820 0.035 0.000 1.940 84 A HA -0.103 4.218 4.320 0.002 0.000 0.219 84 A C 2.073 179.669 177.584 0.020 0.000 1.176 84 A CA 1.747 53.801 52.037 0.029 0.000 0.631 84 A CB -1.040 17.984 19.000 0.040 0.000 0.814 84 A HN 0.985 nan 8.150 nan 0.000 0.446 85 E N -0.150 120.061 120.200 0.019 0.000 2.049 85 E HA -0.241 4.110 4.350 0.002 0.000 0.198 85 E C 1.907 178.514 176.600 0.011 0.000 1.007 85 E CA 1.615 58.023 56.400 0.013 0.000 0.809 85 E CB -0.327 29.381 29.700 0.012 0.000 0.749 85 E HN 0.789 nan 8.360 nan 0.000 0.450 86 N N 0.303 119.011 118.700 0.013 0.000 2.166 86 N HA -0.145 4.596 4.740 0.002 0.000 0.186 86 N C 1.948 177.467 175.510 0.014 0.000 1.019 86 N CA 0.849 53.907 53.050 0.013 0.000 0.856 86 N CB -0.065 38.431 38.487 0.015 0.000 0.993 86 N HN 0.115 nan 8.380 nan 0.000 0.426 87 I N 0.384 120.964 120.570 0.017 0.000 2.202 87 I HA -0.208 3.964 4.170 0.002 0.000 0.242 87 I C 2.062 178.185 176.117 0.009 0.000 1.091 87 I CA 0.784 62.096 61.300 0.020 0.000 1.368 87 I CB -0.333 37.682 38.000 0.024 0.000 1.058 87 I HN -0.010 nan 8.210 nan 0.000 0.410 88 V N 0.201 120.118 119.914 0.005 0.000 2.287 88 V HA -0.316 3.805 4.120 0.002 0.000 0.248 88 V C 2.596 178.687 176.094 -0.005 0.000 1.053 88 V CA 2.229 64.527 62.300 -0.003 0.000 1.027 88 V CB -0.632 31.190 31.823 -0.001 0.000 0.646 88 V HN 0.371 nan 8.190 nan 0.000 0.447 89 S N -1.028 114.672 115.700 -0.001 0.000 2.383 89 S HA -0.227 4.244 4.470 0.002 0.000 0.229 89 S C 2.019 176.615 174.600 -0.006 0.000 1.030 89 S CA 1.634 59.832 58.200 -0.003 0.000 1.002 89 S CB -0.229 62.971 63.200 0.000 0.000 0.829 89 S HN 0.587 nan 8.310 nan 0.000 0.467 90 K N 0.502 120.900 120.400 -0.005 0.000 2.057 90 K HA 0.023 4.344 4.320 0.002 0.000 0.206 90 K C 1.936 178.524 176.600 -0.020 0.000 1.050 90 K CA 1.225 57.506 56.287 -0.010 0.000 0.935 90 K CB -0.252 32.245 32.500 -0.004 0.000 0.715 90 K HN 0.318 nan 8.250 nan 0.000 0.439 91 I N 0.736 121.293 120.570 -0.021 0.000 2.226 91 I HA -0.271 3.900 4.170 0.002 0.000 0.245 91 I C 2.351 178.449 176.117 -0.031 0.000 1.100 91 I CA 1.264 62.545 61.300 -0.031 0.000 1.374 91 I CB -0.113 37.868 38.000 -0.031 0.000 1.057 91 I HN 0.106 nan 8.210 nan 0.000 0.413 92 R N -0.023 120.462 120.500 -0.024 0.000 2.092 92 R HA -0.103 4.238 4.340 0.002 0.000 0.231 92 R C 2.367 178.655 176.300 -0.019 0.000 1.119 92 R CA 1.213 57.300 56.100 -0.022 0.000 0.970 92 R CB -0.231 30.060 30.300 -0.016 0.000 0.864 92 R HN 0.294 nan 8.270 nan 0.000 0.440 93 M N 0.245 119.834 119.600 -0.018 0.000 2.073 93 M HA -0.226 4.255 4.480 0.002 0.000 0.258 93 M C 2.289 178.577 176.300 -0.020 0.000 1.070 93 M CA 1.897 57.187 55.300 -0.016 0.000 1.103 93 M CB -0.635 31.956 32.600 -0.015 0.000 1.321 93 M HN 0.217 nan 8.290 nan 0.000 0.405 94 M N -0.088 119.497 119.600 -0.026 0.000 2.446 94 M HA -0.085 4.396 4.480 0.002 0.000 0.263 94 M C 0.794 177.077 176.300 -0.028 0.000 1.066 94 M CA 1.052 56.334 55.300 -0.030 0.000 1.087 94 M CB -0.974 31.603 32.600 -0.039 0.000 1.406 94 M HN 0.569 nan 8.290 nan 0.000 0.459 95 N N 0.000 118.684 118.700 -0.027 0.000 1.763 95 N HA 0.000 4.741 4.740 0.002 0.000 0.220 95 N CA 0.000 nan 53.050 nan 0.000 0.885 95 N CB 0.000 nan 38.487 nan 0.000 1.341 95 N HN 0.000 nan 8.380 nan 0.000 0.667