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 3oi3_1_W DATA FIRST_RESID 1 DATA SEQUENCE MEAKAIARYV RISPRKVRLV VDLIRGKSLE EARNILRYTN KRGAYFVAKV DATA SEQUENCE LESAAANAVN NHDMLEDRLY VKAAYVDEGP ALKRVLPRAR GRADIIKKRT DATA SEQUENCE SHITVILGEK HGK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.262 176.300 -0.064 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.048 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 2 E N 3.293 123.418 120.200 -0.125 0.000 2.433 2 E HA 0.926 5.276 4.350 0.000 0.000 0.278 2 E C -1.804 174.661 176.600 -0.226 0.000 0.976 2 E CA -1.339 54.975 56.400 -0.143 0.000 0.793 2 E CB 2.173 31.794 29.700 -0.132 0.000 1.311 2 E HN 0.995 nan 8.360 nan 0.000 0.460 3 A N 1.717 124.442 122.820 -0.158 0.000 2.375 3 A HA 0.491 4.811 4.320 0.000 0.000 0.295 3 A C -0.769 176.783 177.584 -0.053 0.000 1.066 3 A CA -0.829 51.135 52.037 -0.122 0.000 0.722 3 A CB 1.240 20.274 19.000 0.055 0.000 1.206 3 A HN 0.474 nan 8.150 nan 0.000 0.435 4 K N 0.581 120.962 120.400 -0.032 0.000 2.127 4 K HA 0.718 5.038 4.320 0.000 0.000 0.240 4 K C 0.779 177.390 176.600 0.018 0.000 1.024 4 K CA 0.332 56.612 56.287 -0.013 0.000 0.918 4 K CB 1.652 34.152 32.500 0.000 0.000 1.108 4 K HN 0.762 nan 8.250 nan 0.000 0.485 5 A N 0.730 123.561 122.820 0.018 0.000 1.780 5 A HA 0.401 4.721 4.320 0.000 0.000 0.178 5 A C -0.569 177.023 177.584 0.014 0.000 2.054 5 A CA -0.201 51.846 52.037 0.018 0.000 1.289 5 A CB -0.118 18.889 19.000 0.011 0.000 0.942 5 A HN 0.755 nan 8.150 nan 0.000 0.659 6 I N -0.978 119.602 120.570 0.018 0.000 8.311 6 I HA -0.073 4.097 4.170 0.000 0.000 0.126 6 I C -0.224 175.868 176.117 -0.042 0.000 1.853 6 I CA 0.276 61.570 61.300 -0.010 0.000 2.041 6 I CB -1.400 36.579 38.000 -0.036 0.000 3.804 6 I HN 0.752 nan 8.210 nan 0.000 0.170 7 A N 7.532 130.319 122.820 -0.055 0.000 2.287 7 A HA 0.792 5.112 4.320 0.000 0.000 0.317 7 A C 0.131 177.628 177.584 -0.145 0.000 1.220 7 A CA -0.673 51.322 52.037 -0.070 0.000 0.835 7 A CB 0.887 19.857 19.000 -0.051 0.000 1.180 7 A HN 0.626 nan 8.150 nan 0.000 0.500 8 R N 1.333 121.709 120.500 -0.207 0.000 2.486 8 R HA 0.450 4.790 4.340 0.000 0.000 0.286 8 R C -0.950 175.264 176.300 -0.144 0.000 0.999 8 R CA -0.544 55.222 56.100 -0.557 0.000 0.993 8 R CB 0.520 30.380 30.300 -0.733 0.000 1.084 8 R HN 0.783 nan 8.270 nan 0.000 0.487 9 Y N -0.978 119.388 120.300 0.110 0.000 3.568 9 Y HA -0.234 4.316 4.550 0.000 0.000 0.220 9 Y C 1.000 176.885 175.900 -0.026 0.000 1.319 9 Y CA -0.086 58.072 58.100 0.097 0.000 1.629 9 Y CB -2.192 36.285 38.460 0.028 0.000 1.515 9 Y HN 0.413 nan 8.280 nan 0.000 0.613 10 V N -0.276 119.626 119.914 -0.019 0.000 3.041 10 V HA -0.110 4.010 4.120 0.000 0.000 0.260 10 V C 1.967 177.880 176.094 -0.301 0.000 1.105 10 V CA 1.688 63.842 62.300 -0.244 0.000 1.125 10 V CB -0.150 31.424 31.823 -0.415 0.000 0.730 10 V HN 0.654 nan 8.190 nan 0.000 0.479 11 R N -0.044 120.376 120.500 -0.133 0.000 3.656 11 R HA -0.170 4.170 4.340 0.000 0.000 0.297 11 R C -0.513 175.741 176.300 -0.076 0.000 1.166 11 R CA 0.610 56.669 56.100 -0.068 0.000 0.799 11 R CB -1.616 28.676 30.300 -0.014 0.000 1.285 11 R HN 0.564 nan 8.270 nan 0.000 0.477 12 I N -0.613 119.883 120.570 -0.122 0.000 2.957 12 I HA 0.368 4.538 4.170 0.000 0.000 0.310 12 I C -0.039 176.066 176.117 -0.020 0.000 1.063 12 I CA -0.681 60.614 61.300 -0.008 0.000 1.033 12 I CB 2.205 40.244 38.000 0.064 0.000 1.230 12 I HN 0.143 nan 8.210 nan 0.000 0.447 13 S N 5.221 120.927 115.700 0.011 0.000 2.489 13 S HA 0.364 4.834 4.470 0.000 0.000 0.277 13 S C -1.835 172.759 174.600 -0.011 0.000 1.230 13 S CA -1.266 56.930 58.200 -0.007 0.000 1.053 13 S CB 1.222 64.424 63.200 0.002 0.000 0.955 13 S HN 0.443 nan 8.310 nan 0.000 0.488 14 P HA -0.228 nan 4.420 nan 0.000 0.210 14 P C 1.494 178.786 177.300 -0.012 0.000 1.151 14 P CA 1.493 64.570 63.100 -0.039 0.000 0.949 14 P CB -0.029 31.633 31.700 -0.064 0.000 0.786 15 R N -0.315 120.178 120.500 -0.012 0.000 2.154 15 R HA -0.232 4.108 4.340 0.000 0.000 0.248 15 R C 2.051 178.360 176.300 0.014 0.000 1.155 15 R CA 1.924 58.025 56.100 0.001 0.000 0.979 15 R CB -0.272 30.028 30.300 -0.001 0.000 0.869 15 R HN 0.098 nan 8.270 nan 0.000 0.452 16 K N -0.674 119.738 120.400 0.020 0.000 1.985 16 K HA -0.106 4.214 4.320 0.000 0.000 0.210 16 K C 1.922 178.551 176.600 0.049 0.000 1.047 16 K CA 1.808 58.118 56.287 0.037 0.000 0.932 16 K CB -0.207 32.322 32.500 0.048 0.000 0.716 16 K HN -0.007 nan 8.250 nan 0.000 0.439 17 V N 1.139 121.084 119.914 0.053 0.000 2.332 17 V HA -0.275 3.845 4.120 0.000 0.000 0.248 17 V C 2.127 178.253 176.094 0.053 0.000 1.055 17 V CA 1.821 64.162 62.300 0.067 0.000 1.038 17 V CB -0.678 31.180 31.823 0.058 0.000 0.651 17 V HN 0.245 nan 8.190 nan 0.000 0.450 18 R N -0.328 120.193 120.500 0.036 0.000 2.119 18 R HA -0.213 4.127 4.340 0.000 0.000 0.246 18 R C 2.235 178.558 176.300 0.040 0.000 1.146 18 R CA 1.672 57.794 56.100 0.036 0.000 0.962 18 R CB -0.746 29.569 30.300 0.024 0.000 0.863 18 R HN 0.322 nan 8.270 nan 0.000 0.442 19 L N 0.184 121.430 121.223 0.038 0.000 2.064 19 L HA -0.241 4.099 4.340 0.000 0.000 0.216 19 L C 2.402 179.297 176.870 0.042 0.000 1.077 19 L CA 1.850 56.713 54.840 0.037 0.000 0.766 19 L CB -0.667 41.413 42.059 0.036 0.000 0.890 19 L HN 0.222 nan 8.230 nan 0.000 0.435 20 V N -5.256 114.689 119.914 0.050 0.000 2.599 20 V HA -0.048 4.072 4.120 0.000 0.000 0.245 20 V C 2.197 178.321 176.094 0.050 0.000 1.046 20 V CA 1.049 63.380 62.300 0.052 0.000 1.065 20 V CB -0.632 31.228 31.823 0.062 0.000 0.703 20 V HN 0.120 nan 8.190 nan 0.000 0.464 21 V N 1.585 121.531 119.914 0.053 0.000 2.380 21 V HA -0.254 3.866 4.120 0.000 0.000 0.251 21 V C 2.515 178.634 176.094 0.042 0.000 1.063 21 V CA 2.629 64.959 62.300 0.050 0.000 1.055 21 V CB -0.994 30.865 31.823 0.060 0.000 0.657 21 V HN 0.565 nan 8.190 nan 0.000 0.455 22 D N -0.488 119.936 120.400 0.041 0.000 2.264 22 D HA -0.087 4.553 4.640 0.000 0.000 0.208 22 D C 1.865 178.186 176.300 0.034 0.000 0.966 22 D CA 0.636 54.657 54.000 0.035 0.000 0.864 22 D CB -0.103 40.716 40.800 0.033 0.000 0.933 22 D HN 0.275 nan 8.370 nan 0.000 0.499 23 L N 0.582 121.827 121.223 0.037 0.000 2.201 23 L HA -0.071 4.269 4.340 0.000 0.000 0.212 23 L C 1.755 178.648 176.870 0.039 0.000 1.105 23 L CA 1.216 56.079 54.840 0.038 0.000 0.775 23 L CB -0.222 41.862 42.059 0.042 0.000 0.913 23 L HN 0.106 nan 8.230 nan 0.000 0.440 24 I N -4.460 116.132 120.570 0.036 0.000 4.154 24 I HA 0.243 4.413 4.170 0.000 0.000 0.334 24 I C 0.955 177.090 176.117 0.030 0.000 1.371 24 I CA -0.373 60.948 61.300 0.036 0.000 1.110 24 I CB -0.332 37.689 38.000 0.034 0.000 1.085 24 I HN -0.130 nan 8.210 nan 0.000 0.398 25 R N 2.085 122.600 120.500 0.024 0.000 2.522 25 R HA 0.347 4.687 4.340 0.000 0.000 0.284 25 R C 1.244 177.567 176.300 0.037 0.000 1.032 25 R CA 1.302 57.409 56.100 0.013 0.000 1.049 25 R CB 0.031 30.336 30.300 0.008 0.000 0.956 25 R HN 0.649 nan 8.270 nan 0.000 0.422 26 G N 3.267 112.096 108.800 0.047 0.000 2.153 26 G HA2 -0.296 3.664 3.960 0.000 0.000 0.252 26 G HA3 -0.296 3.664 3.960 0.000 0.000 0.252 26 G C -0.437 174.571 174.900 0.179 0.000 0.994 26 G CA 0.556 45.742 45.100 0.142 0.000 0.698 26 G HN 0.587 nan 8.290 nan 0.000 0.521 27 K N 0.567 121.048 120.400 0.135 0.000 2.123 27 K HA 0.625 4.945 4.320 0.000 0.000 0.248 27 K C 0.797 177.492 176.600 0.158 0.000 0.969 27 K CA -0.087 56.273 56.287 0.122 0.000 0.882 27 K CB 1.443 33.989 32.500 0.077 0.000 1.080 27 K HN 0.565 nan 8.250 nan 0.000 0.441 28 S N 1.031 116.806 115.700 0.125 0.000 2.558 28 S HA -0.075 4.395 4.470 0.000 0.000 0.293 28 S C 1.237 175.901 174.600 0.107 0.000 1.292 28 S CA -0.621 57.655 58.200 0.127 0.000 1.063 28 S CB 0.318 63.565 63.200 0.078 0.000 0.831 28 S HN 0.677 nan 8.310 nan 0.000 0.499 29 L N 2.402 123.691 121.223 0.110 0.000 2.103 29 L HA -0.202 4.138 4.340 0.000 0.000 0.215 29 L C 2.200 179.105 176.870 0.059 0.000 1.080 29 L CA 2.280 57.162 54.840 0.070 0.000 0.764 29 L CB -1.192 40.903 42.059 0.060 0.000 0.890 29 L HN 0.993 nan 8.230 nan 0.000 0.435 30 E N -0.348 119.889 120.200 0.061 0.000 2.017 30 E HA -0.348 4.002 4.350 0.000 0.000 0.220 30 E C 2.091 178.725 176.600 0.056 0.000 1.032 30 E CA 2.050 58.483 56.400 0.054 0.000 0.888 30 E CB -0.336 29.395 29.700 0.052 0.000 0.801 30 E HN 0.626 nan 8.360 nan 0.000 0.503 31 E N -0.363 119.871 120.200 0.057 0.000 2.086 31 E HA -0.331 4.019 4.350 0.000 0.000 0.205 31 E C 1.958 178.594 176.600 0.060 0.000 1.027 31 E CA 1.259 57.693 56.400 0.056 0.000 0.830 31 E CB -0.225 29.507 29.700 0.054 0.000 0.751 31 E HN 0.374 nan 8.360 nan 0.000 0.456 32 A N 1.418 124.272 122.820 0.056 0.000 1.896 32 A HA -0.312 4.008 4.320 0.000 0.000 0.220 32 A C 2.064 179.677 177.584 0.048 0.000 1.206 32 A CA 2.195 54.261 52.037 0.049 0.000 0.647 32 A CB -0.687 18.338 19.000 0.040 0.000 0.828 32 A HN 0.205 nan 8.150 nan 0.000 0.455 33 R N -0.493 120.035 120.500 0.047 0.000 2.073 33 R HA -0.140 4.200 4.340 0.000 0.000 0.234 33 R C 1.999 178.336 176.300 0.061 0.000 1.134 33 R CA 1.658 57.783 56.100 0.042 0.000 0.952 33 R CB -0.856 29.467 30.300 0.038 0.000 0.850 33 R HN 0.712 nan 8.270 nan 0.000 0.433 34 N N 1.000 119.752 118.700 0.087 0.000 2.025 34 N HA -0.127 4.613 4.740 0.000 0.000 0.194 34 N C 2.030 177.636 175.510 0.159 0.000 1.044 34 N CA 1.439 54.576 53.050 0.145 0.000 0.851 34 N CB -0.236 38.323 38.487 0.120 0.000 1.036 34 N HN 0.090 nan 8.380 nan 0.000 0.422 35 I N 1.139 121.773 120.570 0.108 0.000 2.074 35 I HA -0.358 3.812 4.170 0.000 0.000 0.238 35 I C 2.125 178.297 176.117 0.092 0.000 1.037 35 I CA 1.419 62.778 61.300 0.098 0.000 1.301 35 I CB -0.615 37.426 38.000 0.069 0.000 1.016 35 I HN 0.207 nan 8.210 nan 0.000 0.400 36 L N -0.062 121.197 121.223 0.059 0.000 2.012 36 L HA -0.265 4.075 4.340 0.000 0.000 0.210 36 L C 2.767 179.636 176.870 -0.002 0.000 1.073 36 L CA 1.449 56.309 54.840 0.033 0.000 0.748 36 L CB -0.701 41.371 42.059 0.021 0.000 0.891 36 L HN 0.248 nan 8.230 nan 0.000 0.431 37 R N -0.050 120.435 120.500 -0.024 0.000 2.140 37 R HA -0.236 4.104 4.340 0.000 0.000 0.250 37 R C 1.163 177.212 176.300 -0.418 0.000 1.150 37 R CA 2.026 58.004 56.100 -0.204 0.000 0.966 37 R CB -0.304 29.909 30.300 -0.144 0.000 0.869 37 R HN 0.378 nan 8.270 nan 0.000 0.445 38 Y N -1.233 119.078 120.300 0.018 0.000 2.696 38 Y HA 0.323 4.873 4.550 -0.000 0.000 0.260 38 Y C -0.336 175.573 175.900 0.016 0.000 1.165 38 Y CA -0.377 57.732 58.100 0.015 0.000 1.189 38 Y CB 0.813 39.281 38.460 0.013 0.000 1.180 38 Y HN -0.155 nan 8.280 nan 0.000 0.538 39 T N 1.293 115.902 114.554 0.091 0.000 2.737 39 T HA -0.018 4.332 4.350 0.000 0.000 0.296 39 T C 0.700 175.426 174.700 0.044 0.000 0.922 39 T CA -0.242 61.900 62.100 0.069 0.000 1.079 39 T CB 0.184 69.085 68.868 0.055 0.000 0.892 39 T HN 0.184 nan 8.240 nan 0.000 0.514 40 N N 3.374 122.103 118.700 0.048 0.000 2.652 40 N HA 0.048 4.788 4.740 0.000 0.000 0.259 40 N C 0.612 176.138 175.510 0.026 0.000 1.240 40 N CA 0.033 53.102 53.050 0.032 0.000 0.951 40 N CB -0.088 38.421 38.487 0.037 0.000 1.281 40 N HN 0.303 nan 8.380 nan 0.000 0.507 41 K N 0.229 120.646 120.400 0.029 0.000 4.310 41 K HA 0.350 4.670 4.320 0.000 0.000 0.185 41 K C 1.099 177.715 176.600 0.026 0.000 1.134 41 K CA -0.094 56.213 56.287 0.034 0.000 1.860 41 K CB 0.082 32.611 32.500 0.048 0.000 2.614 41 K HN 0.213 nan 8.250 nan 0.000 0.570 42 R N -1.630 118.897 120.500 0.046 0.000 2.707 42 R HA 0.048 4.388 4.340 0.000 0.000 0.101 42 R C 1.590 177.949 176.300 0.098 0.000 0.851 42 R CA 0.844 56.967 56.100 0.038 0.000 2.367 42 R CB -0.563 29.771 30.300 0.056 0.000 1.548 42 R HN 0.459 nan 8.270 nan 0.000 0.505 43 G N 1.112 110.007 108.800 0.158 0.000 2.535 43 G HA2 -0.110 3.850 3.960 0.000 0.000 0.218 43 G HA3 -0.110 3.850 3.960 0.000 0.000 0.218 43 G C 1.294 176.289 174.900 0.158 0.000 1.122 43 G CA 0.891 46.131 45.100 0.233 0.000 0.769 43 G HN 0.461 nan 8.290 nan 0.000 0.549 44 A N 0.948 123.824 122.820 0.093 0.000 1.849 44 A HA -0.182 4.138 4.320 0.000 0.000 0.216 44 A C 2.048 179.668 177.584 0.060 0.000 1.225 44 A CA 1.876 53.950 52.037 0.061 0.000 0.653 44 A CB -1.207 17.814 19.000 0.035 0.000 0.844 44 A HN 0.505 nan 8.150 nan 0.000 0.453 45 Y N -0.131 120.087 120.300 -0.137 0.000 1.929 45 Y HA -0.365 4.185 4.550 0.000 0.000 0.247 45 Y C 2.064 177.880 175.900 -0.140 0.000 1.176 45 Y CA 2.295 60.260 58.100 -0.225 0.000 1.075 45 Y CB -1.228 36.954 38.460 -0.463 0.000 0.907 45 Y HN 0.293 nan 8.280 nan 0.000 0.499 46 F N -0.398 119.500 119.950 -0.085 0.000 2.063 46 F HA -0.324 4.203 4.527 -0.000 0.000 0.298 46 F C 2.579 178.293 175.800 -0.143 0.000 1.105 46 F CA 1.970 59.856 58.000 -0.189 0.000 1.215 46 F CB -1.598 37.395 39.000 -0.011 0.000 0.972 46 F HN -0.004 nan 8.300 nan 0.000 0.483 47 V N -0.122 119.870 119.914 0.130 0.000 2.343 47 V HA -0.299 3.821 4.120 0.000 0.000 0.247 47 V C 2.554 178.653 176.094 0.008 0.000 1.051 47 V CA 1.472 63.810 62.300 0.063 0.000 1.036 47 V CB -1.570 30.292 31.823 0.066 0.000 0.654 47 V HN 0.404 nan 8.190 nan 0.000 0.451 48 A N 0.234 123.043 122.820 -0.019 0.000 1.848 48 A HA -0.392 3.928 4.320 0.000 0.000 0.217 48 A C 2.239 179.782 177.584 -0.067 0.000 1.220 48 A CA 2.804 54.816 52.037 -0.041 0.000 0.645 48 A CB -0.882 18.087 19.000 -0.053 0.000 0.842 48 A HN 0.494 nan 8.150 nan 0.000 0.451 49 K N -1.240 119.069 120.400 -0.151 0.000 2.090 49 K HA -0.242 4.078 4.320 0.000 0.000 0.218 49 K C 1.891 178.451 176.600 -0.066 0.000 1.055 49 K CA 2.401 58.597 56.287 -0.151 0.000 0.941 49 K CB -0.599 31.729 32.500 -0.286 0.000 0.722 49 K HN 0.333 nan 8.250 nan 0.000 0.458 50 V N 1.030 120.922 119.914 -0.038 0.000 2.453 50 V HA -0.176 3.944 4.120 0.000 0.000 0.247 50 V C 2.013 178.102 176.094 -0.008 0.000 1.048 50 V CA 1.596 63.889 62.300 -0.012 0.000 1.049 50 V CB -0.284 31.542 31.823 0.005 0.000 0.672 50 V HN 0.445 nan 8.190 nan 0.000 0.457 51 L N 0.016 121.234 121.223 -0.008 0.000 1.990 51 L HA -0.202 4.138 4.340 0.000 0.000 0.213 51 L C 2.586 179.452 176.870 -0.007 0.000 1.072 51 L CA 2.725 57.562 54.840 -0.007 0.000 0.755 51 L CB -0.968 41.090 42.059 -0.002 0.000 0.889 51 L HN 0.408 nan 8.230 nan 0.000 0.432 52 E N 0.043 120.234 120.200 -0.014 0.000 2.033 52 E HA -0.232 4.118 4.350 0.000 0.000 0.199 52 E C 2.414 179.011 176.600 -0.007 0.000 1.011 52 E CA 1.806 58.199 56.400 -0.011 0.000 0.815 52 E CB -0.573 29.115 29.700 -0.020 0.000 0.755 52 E HN 0.479 nan 8.360 nan 0.000 0.451 53 S N -0.466 115.228 115.700 -0.010 0.000 2.359 53 S HA -0.274 4.196 4.470 0.000 0.000 0.223 53 S C 2.044 176.648 174.600 0.006 0.000 1.039 53 S CA 1.933 60.131 58.200 -0.004 0.000 1.042 53 S CB -0.565 62.632 63.200 -0.005 0.000 0.915 53 S HN 0.377 nan 8.310 nan 0.000 0.439 54 A N 1.651 124.475 122.820 0.006 0.000 1.903 54 A HA -0.017 4.303 4.320 0.000 0.000 0.219 54 A C 2.520 180.116 177.584 0.020 0.000 1.191 54 A CA 2.411 54.456 52.037 0.013 0.000 0.638 54 A CB -1.626 17.371 19.000 -0.006 0.000 0.823 54 A HN 0.882 nan 8.150 nan 0.000 0.451 55 A N -0.224 122.602 122.820 0.011 0.000 1.873 55 A HA 0.065 4.385 4.320 0.000 0.000 0.218 55 A C 2.548 180.143 177.584 0.019 0.000 1.193 55 A CA 2.801 54.848 52.037 0.016 0.000 0.629 55 A CB -1.374 17.633 19.000 0.012 0.000 0.826 55 A HN 1.283 nan 8.150 nan 0.000 0.447 56 A N 0.260 123.086 122.820 0.010 0.000 1.862 56 A HA -0.335 3.985 4.320 0.000 0.000 0.214 56 A C 1.778 179.362 177.584 -0.000 0.000 1.228 56 A CA 2.206 54.243 52.037 0.001 0.000 0.665 56 A CB -1.506 17.491 19.000 -0.006 0.000 0.845 56 A HN 0.745 nan 8.150 nan 0.000 0.459 57 N N 0.046 118.747 118.700 0.002 0.000 2.217 57 N HA -0.356 4.384 4.740 0.000 0.000 0.195 57 N C 1.916 177.456 175.510 0.050 0.000 0.950 57 N CA 1.799 54.849 53.050 0.000 0.000 0.910 57 N CB -0.506 38.028 38.487 0.077 0.000 1.073 57 N HN 0.629 nan 8.380 nan 0.000 0.663 58 A N 1.244 124.144 122.820 0.132 0.000 1.862 58 A HA -0.232 4.088 4.320 0.000 0.000 0.217 58 A C 2.339 179.982 177.584 0.098 0.000 1.251 58 A CA 2.243 54.377 52.037 0.161 0.000 0.673 58 A CB -1.358 17.690 19.000 0.079 0.000 0.843 58 A HN 0.159 nan 8.150 nan 0.000 0.458 59 V N 0.526 120.465 119.914 0.042 0.000 2.288 59 V HA -0.397 3.723 4.120 0.000 0.000 0.229 59 V C 2.299 178.382 176.094 -0.019 0.000 0.983 59 V CA 2.322 64.631 62.300 0.014 0.000 1.006 59 V CB -1.127 30.700 31.823 0.007 0.000 0.660 59 V HN 0.780 nan 8.190 nan 0.000 0.490 60 N N 0.204 118.881 118.700 -0.038 0.000 2.106 60 N HA -0.321 4.419 4.740 0.000 0.000 0.168 60 N C 1.393 176.825 175.510 -0.129 0.000 0.802 60 N CA 2.913 55.922 53.050 -0.070 0.000 0.873 60 N CB -0.499 37.944 38.487 -0.072 0.000 0.986 60 N HN 0.674 nan 8.380 nan 0.000 1.000 61 N N -1.472 117.075 118.700 -0.256 0.000 2.373 61 N HA 0.013 4.753 4.740 0.000 0.000 0.181 61 N C 0.060 175.211 175.510 -0.597 0.000 1.082 61 N CA 0.201 52.963 53.050 -0.481 0.000 0.885 61 N CB 0.280 38.341 38.487 -0.710 0.000 0.977 61 N HN 0.455 nan 8.380 nan 0.000 0.462 62 H N 0.078 119.144 119.070 -0.006 0.000 2.750 62 H HA 0.053 4.609 4.556 -0.000 0.000 0.252 62 H C -0.850 174.475 175.328 -0.005 0.000 1.176 62 H CA -0.639 55.405 56.048 -0.006 0.000 0.987 62 H CB 0.161 29.918 29.762 -0.008 0.000 1.810 62 H HN 0.187 nan 8.280 nan 0.000 0.630 63 D N 1.240 121.671 120.400 0.053 0.000 3.025 63 D HA -0.275 4.365 4.640 0.000 0.000 0.201 63 D C 0.461 176.789 176.300 0.047 0.000 1.267 63 D CA 0.594 54.614 54.000 0.034 0.000 0.736 63 D CB -0.431 40.382 40.800 0.021 0.000 0.883 63 D HN 0.560 nan 8.370 nan 0.000 0.388 64 M N 0.234 119.865 119.600 0.052 0.000 2.638 64 M HA 0.171 4.651 4.480 0.000 0.000 0.256 64 M C 0.879 177.195 176.300 0.027 0.000 1.282 64 M CA -0.198 55.131 55.300 0.047 0.000 1.155 64 M CB 0.804 33.445 32.600 0.069 0.000 1.345 64 M HN 0.381 nan 8.290 nan 0.000 0.523 65 L N 1.616 122.852 121.223 0.023 0.000 1.989 65 L HA -0.184 4.156 4.340 0.000 0.000 0.641 65 L C 0.805 177.685 176.870 0.017 0.000 1.008 65 L CA -0.319 54.529 54.840 0.012 0.000 1.343 65 L CB -0.070 41.989 42.059 -0.000 0.000 2.115 65 L HN 0.365 nan 8.230 nan 0.000 1.011 66 E N 2.159 122.371 120.200 0.019 0.000 2.063 66 E HA -0.312 4.038 4.350 0.000 0.000 0.221 66 E C 1.111 177.728 176.600 0.028 0.000 1.052 66 E CA 2.729 59.144 56.400 0.025 0.000 0.891 66 E CB 0.077 29.790 29.700 0.021 0.000 0.792 66 E HN 0.823 nan 8.360 nan 0.000 0.482 67 D N -0.365 120.048 120.400 0.022 0.000 2.339 67 D HA -0.250 4.390 4.640 0.000 0.000 0.189 67 D C 1.564 177.878 176.300 0.023 0.000 1.022 67 D CA 1.584 55.598 54.000 0.023 0.000 0.884 67 D CB -0.350 40.459 40.800 0.015 0.000 0.916 67 D HN 0.274 nan 8.370 nan 0.000 0.453 68 R N -0.063 120.439 120.500 0.003 0.000 2.480 68 R HA 0.161 4.501 4.340 0.000 0.000 0.277 68 R C -0.365 175.959 176.300 0.039 0.000 1.008 68 R CA -0.232 55.854 56.100 -0.024 0.000 1.090 68 R CB 0.069 30.301 30.300 -0.114 0.000 1.234 68 R HN 0.168 nan 8.270 nan 0.000 0.549 69 L N -2.439 118.838 121.223 0.089 0.000 2.341 69 L HA 0.609 4.949 4.340 0.000 0.000 0.267 69 L C -0.347 176.669 176.870 0.243 0.000 1.009 69 L CA -1.786 53.160 54.840 0.178 0.000 0.819 69 L CB 0.332 42.454 42.059 0.106 0.000 1.323 69 L HN 0.031 nan 8.230 nan 0.000 0.425 70 Y N -1.403 118.898 120.300 0.001 0.000 2.876 70 Y HA 0.898 5.448 4.550 0.000 0.000 0.317 70 Y C -0.847 175.049 175.900 -0.006 0.000 1.369 70 Y CA -1.709 56.393 58.100 0.003 0.000 1.101 70 Y CB 1.441 39.905 38.460 0.007 0.000 1.346 70 Y HN 0.245 nan 8.280 nan 0.000 0.505 71 V N 2.629 122.432 119.914 -0.185 0.000 2.258 71 V HA 0.169 4.289 4.120 0.000 0.000 0.258 71 V C 0.912 176.697 176.094 -0.515 0.000 1.121 71 V CA -0.466 61.655 62.300 -0.298 0.000 0.942 71 V CB 0.014 31.780 31.823 -0.095 0.000 1.170 71 V HN 0.819 nan 8.190 nan 0.000 0.487 72 K N 4.133 124.043 120.400 -0.816 0.000 2.000 72 K HA -0.080 4.240 4.320 0.000 0.000 0.218 72 K C 0.738 177.164 176.600 -0.290 0.000 1.053 72 K CA 2.033 57.942 56.287 -0.631 0.000 0.946 72 K CB -0.006 32.223 32.500 -0.451 0.000 0.723 72 K HN 0.809 nan 8.250 nan 0.000 0.446 73 A N -1.900 120.752 122.820 -0.279 0.000 2.593 73 A HA 0.801 5.121 4.320 0.000 0.000 0.290 73 A C -1.551 175.873 177.584 -0.267 0.000 1.126 73 A CA -0.463 51.425 52.037 -0.247 0.000 0.695 73 A CB 1.630 20.452 19.000 -0.296 0.000 1.290 73 A HN 0.416 nan 8.150 nan 0.000 0.414 74 A N -0.166 122.520 122.820 -0.224 0.000 2.594 74 A HA 0.971 5.291 4.320 0.000 0.000 0.291 74 A C -1.736 175.857 177.584 0.015 0.000 1.105 74 A CA -0.378 51.590 52.037 -0.116 0.000 0.694 74 A CB 1.590 20.578 19.000 -0.021 0.000 1.291 74 A HN 2.383 nan 8.150 nan 0.000 0.410 75 Y N -1.950 118.338 120.300 -0.019 0.000 2.288 75 Y HA 0.495 5.045 4.550 0.000 0.000 0.319 75 Y C -1.416 174.475 175.900 -0.015 0.000 1.349 75 Y CA -1.533 56.557 58.100 -0.016 0.000 1.287 75 Y CB -0.229 38.221 38.460 -0.018 0.000 1.296 75 Y HN 1.535 nan 8.280 nan 0.000 0.431 76 V N 3.167 123.120 119.914 0.066 0.000 2.532 76 V HA 0.839 4.959 4.120 0.000 0.000 0.295 76 V C -0.972 175.040 176.094 -0.135 0.000 1.041 76 V CA 0.091 62.366 62.300 -0.042 0.000 0.926 76 V CB 1.712 33.529 31.823 -0.010 0.000 0.992 76 V HN 0.804 nan 8.190 nan 0.000 0.457 77 D N 2.828 123.113 120.400 -0.193 0.000 2.350 77 D HA 0.426 5.066 4.640 0.000 0.000 0.238 77 D C -0.665 175.461 176.300 -0.290 0.000 0.989 77 D CA -0.274 53.581 54.000 -0.241 0.000 0.921 77 D CB 2.080 42.711 40.800 -0.281 0.000 1.297 77 D HN 0.892 nan 8.370 nan 0.000 0.490 78 E N -0.393 119.638 120.200 -0.281 0.000 2.366 78 E HA 0.527 4.877 4.350 0.000 0.000 0.266 78 E C -0.276 176.012 176.600 -0.520 0.000 1.051 78 E CA -0.375 55.849 56.400 -0.294 0.000 0.884 78 E CB 0.766 30.355 29.700 -0.185 0.000 1.006 78 E HN 0.435 nan 8.360 nan 0.000 0.417 79 G N 3.111 111.608 108.800 -0.505 0.000 2.498 79 G HA2 0.440 4.400 3.960 0.000 0.000 0.312 79 G HA3 0.440 4.400 3.960 0.000 0.000 0.312 79 G C -2.525 172.257 174.900 -0.197 0.000 1.230 79 G CA -1.867 42.865 45.100 -0.614 0.000 0.968 79 G HN 0.565 nan 8.290 nan 0.000 0.481 80 P HA 0.057 nan 4.420 nan 0.000 0.252 80 P C 0.534 177.844 177.300 0.016 0.000 1.136 80 P CA 0.346 63.461 63.100 0.024 0.000 0.778 80 P CB 0.061 31.834 31.700 0.122 0.000 0.722 81 A N 4.383 127.196 122.820 -0.012 0.000 2.448 81 A HA 0.208 4.528 4.320 0.000 0.000 0.239 81 A C 0.023 177.612 177.584 0.009 0.000 1.080 81 A CA 0.075 52.106 52.037 -0.009 0.000 0.779 81 A CB -0.150 18.840 19.000 -0.016 0.000 1.026 81 A HN 0.521 nan 8.150 nan 0.000 0.499 82 L N 1.432 122.660 121.223 0.009 0.000 2.324 82 L HA 0.320 4.660 4.340 0.000 0.000 0.274 82 L C -0.176 176.698 176.870 0.007 0.000 1.012 82 L CA 0.217 55.065 54.840 0.013 0.000 0.859 82 L CB 1.217 43.286 42.059 0.018 0.000 1.224 82 L HN 0.664 nan 8.230 nan 0.000 0.429 83 K N 3.720 124.124 120.400 0.005 0.000 2.312 83 K HA 0.525 4.845 4.320 0.000 0.000 0.287 83 K C -0.396 176.206 176.600 0.004 0.000 1.062 83 K CA -0.602 55.687 56.287 0.003 0.000 0.934 83 K CB 0.836 33.337 32.500 0.001 0.000 1.027 83 K HN 0.199 nan 8.250 nan 0.000 0.478 84 R N 1.519 122.021 120.500 0.004 0.000 2.670 84 R HA 0.377 4.717 4.340 0.000 0.000 0.289 84 R C -0.998 175.304 176.300 0.003 0.000 0.965 84 R CA -0.953 55.150 56.100 0.004 0.000 0.899 84 R CB 1.745 32.048 30.300 0.006 0.000 1.173 84 R HN 0.314 nan 8.270 nan 0.000 0.456 85 V N 3.667 123.583 119.914 0.003 0.000 2.686 85 V HA 0.249 4.369 4.120 0.000 0.000 0.295 85 V C -0.534 175.562 176.094 0.003 0.000 1.055 85 V CA -0.359 61.943 62.300 0.003 0.000 1.050 85 V CB 1.378 33.202 31.823 0.002 0.000 0.984 85 V HN 0.420 nan 8.190 nan 0.000 0.482 86 L N 9.299 130.524 121.223 0.003 0.000 2.417 86 L HA 0.587 4.927 4.340 0.000 0.000 0.259 86 L C -2.362 174.509 176.870 0.002 0.000 1.023 86 L CA -2.628 52.214 54.840 0.003 0.000 0.901 86 L CB 1.298 43.358 42.059 0.003 0.000 1.227 86 L HN 0.398 nan 8.230 nan 0.000 0.454 87 P HA 0.285 nan 4.420 nan 0.000 0.269 87 P C -0.720 176.581 177.300 0.002 0.000 1.215 87 P CA -0.211 62.890 63.100 0.002 0.000 0.780 87 P CB 1.369 33.070 31.700 0.002 0.000 0.898 88 R N 0.782 121.283 120.500 0.002 0.000 2.817 88 R HA 0.674 5.014 4.340 0.000 0.000 0.268 88 R C -0.752 175.549 176.300 0.001 0.000 1.027 88 R CA -0.920 55.181 56.100 0.002 0.000 0.928 88 R CB 1.125 31.426 30.300 0.001 0.000 1.228 88 R HN 0.555 nan 8.270 nan 0.000 0.469 89 A N 1.262 124.083 122.820 0.001 0.000 2.492 89 A HA 0.198 4.518 4.320 0.000 0.000 0.236 89 A C -0.391 177.194 177.584 0.001 0.000 1.078 89 A CA 0.525 52.562 52.037 0.001 0.000 0.773 89 A CB -0.135 18.866 19.000 0.001 0.000 1.023 89 A HN 0.812 nan 8.150 nan 0.000 0.504 90 R N 0.017 120.518 120.500 0.001 0.000 3.301 90 R HA -0.224 4.116 4.340 0.000 0.000 0.249 90 R C 1.068 177.369 176.300 0.001 0.000 0.964 90 R CA 0.817 56.917 56.100 0.001 0.000 0.653 90 R CB -2.397 27.903 30.300 0.001 0.000 1.043 90 R HN 2.368 nan 8.270 nan 0.000 0.454 91 G N -0.433 108.368 108.800 0.001 0.000 2.168 91 G HA2 -0.409 3.551 3.960 0.000 0.000 0.257 91 G HA3 -0.409 3.551 3.960 0.000 0.000 0.257 91 G C 0.850 175.750 174.900 0.001 0.000 0.997 91 G CA 0.770 45.870 45.100 0.001 0.000 0.708 91 G HN 0.555 nan 8.290 nan 0.000 0.520 92 R N 0.592 121.093 120.500 0.001 0.000 2.089 92 R HA 0.370 4.710 4.340 0.000 0.000 0.222 92 R C 1.422 177.722 176.300 0.001 0.000 1.151 92 R CA 1.760 57.860 56.100 0.001 0.000 0.908 92 R CB -0.339 29.961 30.300 0.001 0.000 0.813 92 R HN 1.878 nan 8.270 nan 0.000 0.440 93 A N 1.613 124.433 122.820 0.001 0.000 2.412 93 A HA -0.079 4.241 4.320 0.000 0.000 0.676 93 A C -1.419 176.166 177.584 0.001 0.000 0.183 93 A CA 0.251 52.288 52.037 0.001 0.000 0.107 93 A CB -1.131 17.869 19.000 0.001 0.000 3.914 93 A HN 0.541 nan 8.150 nan 0.000 0.540 94 D N 0.452 120.853 120.400 0.001 0.000 2.374 94 D HA 0.704 5.344 4.640 0.000 0.000 0.239 94 D C 0.644 176.944 176.300 0.001 0.000 0.991 94 D CA 0.354 54.355 54.000 0.001 0.000 0.960 94 D CB 1.504 42.304 40.800 0.001 0.000 1.284 94 D HN 1.227 nan 8.370 nan 0.000 0.512 95 I N -0.570 120.000 120.570 0.000 0.000 2.337 95 I HA 0.442 4.612 4.170 0.000 0.000 0.285 95 I C -0.417 175.700 176.117 0.001 0.000 1.041 95 I CA -0.709 60.591 61.300 0.001 0.000 1.199 95 I CB 0.648 38.648 38.000 -0.000 0.000 1.370 95 I HN 0.241 nan 8.210 nan 0.000 0.470 96 I N 7.110 127.681 120.570 0.002 0.000 2.441 96 I HA 0.291 4.461 4.170 0.000 0.000 0.287 96 I C -0.354 175.764 176.117 0.002 0.000 1.049 96 I CA -0.342 60.959 61.300 0.002 0.000 1.381 96 I CB 0.545 38.547 38.000 0.004 0.000 1.409 96 I HN 0.690 nan 8.210 nan 0.000 0.523 97 K N 8.015 128.415 120.400 0.000 0.000 2.240 97 K HA 0.405 4.725 4.320 0.000 0.000 0.271 97 K C -1.101 175.499 176.600 0.000 0.000 1.018 97 K CA -0.830 55.456 56.287 -0.001 0.000 0.874 97 K CB 1.201 33.698 32.500 -0.006 0.000 1.098 97 K HN 0.489 nan 8.250 nan 0.000 0.458 98 K N 4.473 124.875 120.400 0.004 0.000 2.263 98 K HA 0.197 4.517 4.320 0.000 0.000 0.282 98 K C -0.132 176.469 176.600 0.001 0.000 1.089 98 K CA -0.362 55.929 56.287 0.007 0.000 0.907 98 K CB 0.822 33.330 32.500 0.013 0.000 1.148 98 K HN 0.411 nan 8.250 nan 0.000 0.470 99 R N 0.879 121.375 120.500 -0.008 0.000 2.560 99 R HA 0.182 4.522 4.340 0.000 0.000 0.270 99 R C 0.599 176.882 176.300 -0.029 0.000 1.074 99 R CA -0.161 55.925 56.100 -0.025 0.000 1.140 99 R CB 0.825 31.103 30.300 -0.037 0.000 1.073 99 R HN 0.629 nan 8.270 nan 0.000 0.527 100 T N -1.956 112.569 114.554 -0.049 0.000 2.908 100 T HA 0.550 4.900 4.350 0.000 0.000 0.290 100 T C -0.293 174.335 174.700 -0.120 0.000 1.034 100 T CA -0.846 61.223 62.100 -0.051 0.000 1.010 100 T CB 1.810 70.690 68.868 0.020 0.000 1.068 100 T HN 0.422 nan 8.240 nan 0.000 0.481 101 S N 0.671 116.306 115.700 -0.108 0.000 2.664 101 S HA 0.498 4.968 4.470 0.000 0.000 0.304 101 S C -0.858 173.730 174.600 -0.019 0.000 1.099 101 S CA -0.945 57.176 58.200 -0.130 0.000 1.003 101 S CB 0.707 63.847 63.200 -0.100 0.000 1.092 101 S HN 0.853 nan 8.310 nan 0.000 0.525 102 H N 0.494 119.433 119.070 -0.219 0.000 2.736 102 H HA 0.364 4.920 4.556 -0.000 0.000 0.271 102 H C -1.039 174.189 175.328 -0.168 0.000 1.184 102 H CA -0.671 55.234 56.048 -0.237 0.000 1.378 102 H CB 0.342 29.927 29.762 -0.296 0.000 1.428 102 H HN 0.292 nan 8.280 nan 0.000 0.500 103 I N 2.875 123.443 120.570 -0.003 0.000 2.416 103 I HA 0.061 4.231 4.170 0.000 0.000 0.288 103 I C 0.437 176.584 176.117 0.050 0.000 1.051 103 I CA 0.431 61.742 61.300 0.018 0.000 1.375 103 I CB 1.074 39.085 38.000 0.017 0.000 1.407 103 I HN 0.450 nan 8.210 nan 0.000 0.516 104 T N 5.753 120.395 114.554 0.147 0.000 2.840 104 T HA 0.587 4.937 4.350 0.000 0.000 0.287 104 T C -0.511 174.295 174.700 0.177 0.000 0.991 104 T CA -0.571 61.663 62.100 0.224 0.000 0.964 104 T CB 1.390 70.553 68.868 0.491 0.000 0.954 104 T HN 0.184 nan 8.240 nan 0.000 0.438 105 V N 5.411 125.362 119.914 0.061 0.000 2.448 105 V HA 0.620 4.740 4.120 0.000 0.000 0.295 105 V C -0.064 175.997 176.094 -0.055 0.000 1.025 105 V CA -1.018 61.273 62.300 -0.014 0.000 0.859 105 V CB 1.507 33.323 31.823 -0.011 0.000 0.988 105 V HN 0.853 nan 8.190 nan 0.000 0.431 106 I N 3.724 124.215 120.570 -0.132 0.000 2.569 106 I HA 0.687 4.857 4.170 0.000 0.000 0.296 106 I C -1.784 174.211 176.117 -0.204 0.000 1.028 106 I CA -0.823 60.387 61.300 -0.149 0.000 1.082 106 I CB 2.021 39.919 38.000 -0.169 0.000 1.264 106 I HN 0.402 nan 8.210 nan 0.000 0.429 107 L N 5.264 126.380 121.223 -0.178 0.000 2.334 107 L HA 0.921 5.261 4.340 0.000 0.000 0.273 107 L C 0.463 177.193 176.870 -0.233 0.000 1.013 107 L CA -0.073 54.635 54.840 -0.221 0.000 0.816 107 L CB 1.646 43.642 42.059 -0.105 0.000 1.278 107 L HN 0.953 nan 8.230 nan 0.000 0.431 108 G N 1.230 109.818 108.800 -0.352 0.000 2.714 108 G HA2 0.681 4.641 3.960 0.000 0.000 0.292 108 G HA3 0.681 4.641 3.960 0.000 0.000 0.292 108 G C -1.139 173.897 174.900 0.226 0.000 1.308 108 G CA -0.437 44.607 45.100 -0.092 0.000 0.964 108 G HN 0.488 nan 8.290 nan 0.000 0.484 109 E N -0.647 119.718 120.200 0.276 0.000 2.227 109 E HA 0.361 4.711 4.350 0.000 0.000 0.268 109 E C 0.217 176.900 176.600 0.139 0.000 0.990 109 E CA -0.778 55.737 56.400 0.192 0.000 0.856 109 E CB 2.449 32.184 29.700 0.059 0.000 1.159 109 E HN 0.331 nan 8.360 nan 0.000 0.401 110 K N 0.717 121.094 120.400 -0.038 0.000 2.159 110 K HA 0.036 4.356 4.320 0.000 0.000 0.210 110 K C 0.409 176.972 176.600 -0.062 0.000 1.026 110 K CA 1.022 57.208 56.287 -0.168 0.000 0.959 110 K CB 0.273 32.676 32.500 -0.162 0.000 0.890 110 K HN 0.647 nan 8.250 nan 0.000 0.459 111 H N -2.987 116.041 119.070 -0.070 0.000 2.977 111 H HA 0.608 5.164 4.556 -0.000 0.000 0.350 111 H C -0.943 174.368 175.328 -0.029 0.000 1.238 111 H CA -0.804 55.211 56.048 -0.054 0.000 1.124 111 H CB 1.694 31.418 29.762 -0.063 0.000 1.866 111 H HN 0.250 nan 8.280 nan 0.000 0.550 112 G N 0.508 109.424 108.800 0.193 0.000 3.747 112 G HA2 0.428 4.388 3.960 0.000 0.000 0.289 112 G HA3 0.428 4.388 3.960 0.000 0.000 0.289 112 G C -0.364 174.600 174.900 0.107 0.000 3.650 112 G CA 0.012 45.193 45.100 0.136 0.000 0.560 112 G HN 0.835 nan 8.290 nan 0.000 0.267 113 K N 0.000 120.471 120.400 0.119 0.000 2.780 113 K HA 0.000 4.320 4.320 0.000 0.000 0.191 113 K CA 0.000 56.316 56.287 0.048 0.000 0.838 113 K CB 0.000 32.508 32.500 0.013 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543