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 3hhq_1_S DATA FIRST_RESID 6 DATA SEQUENCE DKVLKIQLRS ASATVPTKGS ATAAGYDIYA SQDITIPAMG QGMVSTDISF DATA SEQUENCE TVPVGTYGRI APRSGLAVKN GIQTGAGVVD RDYTGEVKVV LFNHSQRDFA DATA SEQUENCE IKKGDRVAQL ILEKIVDDAQ IVVVDSL 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 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.312 176.300 0.020 0.000 2.045 6 D CA 0.000 54.011 54.000 0.017 0.000 0.868 6 D CB 0.000 40.810 40.800 0.016 0.000 0.688 7 K N 0.685 121.097 120.400 0.020 0.000 2.652 7 K HA 0.468 4.790 4.320 0.002 0.000 0.239 7 K C -0.426 176.184 176.600 0.017 0.000 1.235 7 K CA 0.044 56.344 56.287 0.022 0.000 1.191 7 K CB -0.081 32.435 32.500 0.025 0.000 1.348 7 K HN 0.293 nan 8.250 nan 0.000 0.239 8 V N 2.413 122.335 119.914 0.013 0.000 2.439 8 V HA 0.171 4.293 4.120 0.002 0.000 0.282 8 V C -0.449 175.640 176.094 -0.009 0.000 1.039 8 V CA -0.955 61.347 62.300 0.003 0.000 0.913 8 V CB 1.325 33.151 31.823 0.005 0.000 0.983 8 V HN 0.351 nan 8.190 nan 0.000 0.460 9 L N 7.109 128.305 121.223 -0.046 0.000 2.262 9 L HA 0.466 4.807 4.340 0.002 0.000 0.288 9 L C 0.029 176.860 176.870 -0.064 0.000 1.035 9 L CA 0.080 54.868 54.840 -0.087 0.000 0.820 9 L CB 0.556 42.470 42.059 -0.242 0.000 1.204 9 L HN 0.531 nan 8.230 nan 0.000 0.424 10 K N 6.821 127.220 120.400 -0.001 0.000 2.201 10 K HA 0.534 4.855 4.320 0.002 0.000 0.278 10 K C -0.948 175.680 176.600 0.047 0.000 1.027 10 K CA -0.575 55.721 56.287 0.015 0.000 0.909 10 K CB 1.541 34.058 32.500 0.027 0.000 1.062 10 K HN 0.481 nan 8.250 nan 0.000 0.465 11 I N 2.412 122.996 120.570 0.023 0.000 2.433 11 I HA 0.205 4.376 4.170 0.002 0.000 0.292 11 I C -0.263 175.877 176.117 0.039 0.000 1.001 11 I CA -0.576 60.757 61.300 0.055 0.000 1.119 11 I CB 1.579 39.587 38.000 0.014 0.000 1.289 11 I HN 0.666 nan 8.210 nan 0.000 0.438 12 Q N 6.476 126.305 119.800 0.049 0.000 2.368 12 Q HA 0.478 4.820 4.340 0.002 0.000 0.263 12 Q C -1.385 174.628 176.000 0.022 0.000 1.009 12 Q CA -0.651 55.162 55.803 0.018 0.000 0.818 12 Q CB 1.487 30.222 28.738 -0.006 0.000 1.239 12 Q HN 0.604 nan 8.270 nan 0.000 0.464 13 L N 4.573 125.805 121.223 0.014 0.000 2.360 13 L HA 0.239 4.581 4.340 0.002 0.000 0.276 13 L C 1.155 178.026 176.870 0.002 0.000 1.121 13 L CA 0.131 54.978 54.840 0.011 0.000 0.845 13 L CB 0.554 42.615 42.059 0.003 0.000 1.143 13 L HN 0.683 nan 8.230 nan 0.000 0.452 14 R N 1.024 121.526 120.500 0.003 0.000 2.308 14 R HA 0.103 4.445 4.340 0.002 0.000 0.202 14 R C 0.285 176.582 176.300 -0.005 0.000 0.898 14 R CA 0.182 56.279 56.100 -0.005 0.000 1.046 14 R CB 0.667 30.962 30.300 -0.007 0.000 1.026 14 R HN 0.824 nan 8.270 nan 0.000 0.512 15 S N -2.384 113.316 115.700 -0.001 0.000 2.688 15 S HA 0.482 4.953 4.470 0.002 0.000 0.275 15 S C 0.289 174.886 174.600 -0.005 0.000 1.175 15 S CA -0.464 57.734 58.200 -0.003 0.000 0.818 15 S CB 1.522 64.721 63.200 -0.001 0.000 1.157 15 S HN -0.032 nan 8.310 nan 0.000 0.482 16 A N 0.769 123.584 122.820 -0.008 0.000 2.168 16 A HA 0.204 4.525 4.320 0.002 0.000 0.215 16 A C 1.814 179.389 177.584 -0.015 0.000 1.152 16 A CA 1.308 53.338 52.037 -0.013 0.000 0.716 16 A CB -1.119 17.873 19.000 -0.013 0.000 0.794 16 A HN 0.798 nan 8.150 nan 0.000 0.465 17 S N -0.116 115.579 115.700 -0.008 0.000 2.489 17 S HA 0.325 4.796 4.470 0.002 0.000 0.228 17 S C 1.134 175.732 174.600 -0.002 0.000 0.995 17 S CA 0.367 58.564 58.200 -0.005 0.000 0.934 17 S CB -0.234 62.967 63.200 0.003 0.000 0.771 17 S HN 0.732 nan 8.310 nan 0.000 0.522 18 A N 1.682 124.502 122.820 0.000 0.000 2.351 18 A HA 0.536 4.858 4.320 0.002 0.000 0.257 18 A C 0.176 177.744 177.584 -0.026 0.000 1.087 18 A CA -0.055 51.989 52.037 0.012 0.000 0.798 18 A CB 0.262 19.276 19.000 0.025 0.000 1.033 18 A HN 0.209 nan 8.150 nan 0.000 0.488 19 T N 1.434 115.970 114.554 -0.031 0.000 2.812 19 T HA 0.405 4.756 4.350 0.002 0.000 0.282 19 T C -0.224 174.441 174.700 -0.059 0.000 0.990 19 T CA -0.434 61.568 62.100 -0.162 0.000 0.960 19 T CB 1.227 69.776 68.868 -0.530 0.000 0.948 19 T HN 0.468 nan 8.240 nan 0.000 0.438 20 V N 6.175 126.051 119.914 -0.063 0.000 2.509 20 V HA 0.081 4.203 4.120 0.002 0.000 0.297 20 V C -1.827 174.317 176.094 0.084 0.000 1.014 20 V CA -1.090 61.212 62.300 0.002 0.000 1.127 20 V CB -0.349 31.465 31.823 -0.016 0.000 0.925 20 V HN 0.722 nan 8.190 nan 0.000 0.480 21 P HA 0.122 nan 4.420 nan 0.000 0.265 21 P C -0.181 177.278 177.300 0.265 0.000 1.187 21 P CA 0.286 63.522 63.100 0.227 0.000 0.766 21 P CB 0.242 31.965 31.700 0.039 0.000 0.820 22 T N -0.519 114.250 114.554 0.359 0.000 2.876 22 T HA 0.655 5.006 4.350 0.002 0.000 0.289 22 T C -0.673 174.142 174.700 0.193 0.000 1.014 22 T CA -1.113 61.158 62.100 0.286 0.000 0.986 22 T CB 1.754 70.772 68.868 0.250 0.000 1.021 22 T HN 0.414 nan 8.240 nan 0.000 0.458 23 K N 0.561 121.000 120.400 0.065 0.000 2.203 23 K HA 0.676 4.998 4.320 0.002 0.000 0.251 23 K C 0.719 177.289 176.600 -0.051 0.000 0.944 23 K CA -1.176 55.044 56.287 -0.111 0.000 0.829 23 K CB 1.792 34.068 32.500 -0.374 0.000 1.125 23 K HN 0.727 nan 8.250 nan 0.000 0.430 24 G N 0.591 109.358 108.800 -0.056 0.000 2.939 24 G HA2 0.028 3.989 3.960 0.002 0.000 0.210 24 G HA3 0.028 3.989 3.960 0.002 0.000 0.210 24 G C -0.109 174.767 174.900 -0.040 0.000 1.160 24 G CA 0.176 45.258 45.100 -0.030 0.000 0.770 24 G HN 0.763 nan 8.290 nan 0.000 0.543 25 S N -2.199 113.461 115.700 -0.067 0.000 2.550 25 S HA 0.644 5.116 4.470 0.002 0.000 0.270 25 S C 0.802 175.353 174.600 -0.081 0.000 1.145 25 S CA 0.209 58.373 58.200 -0.060 0.000 0.852 25 S CB 1.516 64.684 63.200 -0.053 0.000 1.119 25 S HN 0.460 nan 8.310 nan 0.000 0.465 26 A N 1.787 124.571 122.820 -0.060 0.000 1.902 26 A HA 0.004 4.325 4.320 0.002 0.000 0.217 26 A C 2.115 179.652 177.584 -0.078 0.000 1.181 26 A CA 2.293 54.293 52.037 -0.062 0.000 0.623 26 A CB -1.618 17.360 19.000 -0.037 0.000 0.818 26 A HN 1.578 nan 8.150 nan 0.000 0.443 27 T N -2.332 112.181 114.554 -0.069 0.000 3.129 27 T HA 0.516 4.868 4.350 0.002 0.000 0.251 27 T C 0.809 175.455 174.700 -0.090 0.000 1.117 27 T CA 0.417 62.475 62.100 -0.069 0.000 1.034 27 T CB -0.640 68.200 68.868 -0.047 0.000 0.968 27 T HN 0.707 nan 8.240 nan 0.000 0.526 28 A N 0.914 123.664 122.820 -0.116 0.000 2.561 28 A HA 0.611 4.933 4.320 0.002 0.000 0.234 28 A C 1.917 179.403 177.584 -0.163 0.000 1.055 28 A CA 0.221 52.177 52.037 -0.135 0.000 0.756 28 A CB -0.315 18.590 19.000 -0.159 0.000 0.986 28 A HN 0.641 nan 8.150 nan 0.000 0.505 29 A N 2.175 124.918 122.820 -0.128 0.000 1.972 29 A HA 0.385 4.707 4.320 0.002 0.000 0.219 29 A C 1.296 178.785 177.584 -0.158 0.000 1.169 29 A CA 1.942 53.909 52.037 -0.117 0.000 0.635 29 A CB -0.514 18.439 19.000 -0.079 0.000 0.810 29 A HN 1.960 nan 8.150 nan 0.000 0.446 30 G N -3.322 105.355 108.800 -0.205 0.000 2.721 30 G HA2 0.529 4.491 3.960 0.002 0.000 0.296 30 G HA3 0.529 4.491 3.960 0.002 0.000 0.296 30 G C -1.600 173.121 174.900 -0.299 0.000 1.383 30 G CA -0.669 44.316 45.100 -0.192 0.000 0.788 30 G HN 0.046 nan 8.290 nan 0.000 0.500 31 Y N 0.531 120.775 120.300 -0.094 0.000 2.352 31 Y HA 0.344 4.895 4.550 0.002 0.000 0.339 31 Y C 0.069 175.912 175.900 -0.095 0.000 0.992 31 Y CA -0.867 57.184 58.100 -0.081 0.000 1.100 31 Y CB 1.648 40.051 38.460 -0.096 0.000 1.192 31 Y HN 0.278 nan 8.280 nan 0.000 0.458 32 D N 3.615 124.031 120.400 0.027 0.000 2.493 32 D HA 0.127 4.768 4.640 0.002 0.000 0.240 32 D C -0.274 175.908 176.300 -0.196 0.000 1.142 32 D CA 0.854 54.757 54.000 -0.162 0.000 0.872 32 D CB 0.948 41.569 40.800 -0.299 0.000 1.173 32 D HN 0.420 nan 8.370 nan 0.000 0.467 33 I N 2.510 122.928 120.570 -0.253 0.000 2.404 33 I HA 0.217 4.389 4.170 0.002 0.000 0.293 33 I C -0.622 175.362 176.117 -0.222 0.000 0.992 33 I CA -0.816 60.422 61.300 -0.104 0.000 1.149 33 I CB 1.022 39.025 38.000 0.005 0.000 1.315 33 I HN 0.191 nan 8.210 nan 0.000 0.446 34 Y N 3.918 124.248 120.300 0.049 0.000 2.377 34 Y HA 0.620 5.171 4.550 0.002 0.000 0.339 34 Y C 0.545 176.467 175.900 0.037 0.000 1.011 34 Y CA -0.884 57.240 58.100 0.039 0.000 1.093 34 Y CB 1.794 40.272 38.460 0.031 0.000 1.201 34 Y HN 0.580 nan 8.280 nan 0.000 0.455 35 A N 1.062 123.979 122.820 0.163 0.000 2.440 35 A HA 0.336 4.658 4.320 0.002 0.000 0.251 35 A C 0.768 178.414 177.584 0.104 0.000 1.089 35 A CA 0.116 52.216 52.037 0.104 0.000 0.779 35 A CB 0.022 19.055 19.000 0.056 0.000 1.022 35 A HN 0.894 nan 8.150 nan 0.000 0.492 36 S N 0.681 116.424 115.700 0.072 0.000 2.540 36 S HA 0.294 4.765 4.470 0.002 0.000 0.218 36 S C 0.249 174.865 174.600 0.026 0.000 0.977 36 S CA 0.118 58.346 58.200 0.048 0.000 0.918 36 S CB -0.102 63.123 63.200 0.043 0.000 0.806 36 S HN 0.858 nan 8.310 nan 0.000 0.496 37 Q N 0.452 120.265 119.800 0.022 0.000 2.435 37 Q HA 0.315 4.656 4.340 0.002 0.000 0.282 37 Q C -2.122 173.874 176.000 -0.006 0.000 1.020 37 Q CA -0.693 55.113 55.803 0.006 0.000 0.820 37 Q CB 1.358 30.100 28.738 0.007 0.000 1.436 37 Q HN 0.103 nan 8.270 nan 0.000 0.395 38 D N 2.288 122.678 120.400 -0.017 0.000 2.399 38 D HA 0.398 5.040 4.640 0.002 0.000 0.241 38 D C -0.438 175.840 176.300 -0.038 0.000 1.133 38 D CA 0.556 54.535 54.000 -0.036 0.000 0.890 38 D CB 0.786 41.563 40.800 -0.038 0.000 1.201 38 D HN 0.496 nan 8.370 nan 0.000 0.432 39 I N 0.030 120.564 120.570 -0.060 0.000 2.842 39 I HA 0.120 4.292 4.170 0.002 0.000 0.297 39 I C -1.268 174.798 176.117 -0.084 0.000 1.380 39 I CA -0.398 60.870 61.300 -0.054 0.000 1.018 39 I CB 2.132 40.112 38.000 -0.033 0.000 1.311 39 I HN 0.141 nan 8.210 nan 0.000 0.439 40 T N 6.943 121.464 114.554 -0.056 0.000 2.771 40 T HA 0.515 4.866 4.350 0.002 0.000 0.281 40 T C -0.167 174.532 174.700 -0.002 0.000 0.982 40 T CA -0.411 61.658 62.100 -0.051 0.000 0.978 40 T CB 1.042 69.891 68.868 -0.032 0.000 0.930 40 T HN 0.206 nan 8.240 nan 0.000 0.447 41 I N 6.265 126.859 120.570 0.040 0.000 2.301 41 I HA 0.271 4.443 4.170 0.002 0.000 0.292 41 I C -2.004 174.169 176.117 0.094 0.000 1.046 41 I CA -3.478 57.874 61.300 0.086 0.000 1.282 41 I CB 0.292 38.388 38.000 0.161 0.000 1.409 41 I HN 0.291 nan 8.210 nan 0.000 0.484 42 P HA 0.056 nan 4.420 nan 0.000 0.269 42 P C -0.158 177.186 177.300 0.075 0.000 1.209 42 P CA -0.312 62.826 63.100 0.063 0.000 0.776 42 P CB 0.749 32.479 31.700 0.050 0.000 0.876 43 A N 4.578 127.441 122.820 0.070 0.000 2.567 43 A HA 0.122 4.444 4.320 0.002 0.000 0.240 43 A C 1.227 178.855 177.584 0.073 0.000 1.053 43 A CA 0.296 52.375 52.037 0.070 0.000 0.755 43 A CB -0.835 18.200 19.000 0.059 0.000 0.978 43 A HN 0.680 nan 8.150 nan 0.000 0.507 44 M N -0.367 119.286 119.600 0.087 0.000 2.818 44 M HA -0.191 4.291 4.480 0.002 0.000 0.194 44 M C 0.572 176.941 176.300 0.114 0.000 0.586 44 M CA 1.480 56.846 55.300 0.109 0.000 0.664 44 M CB -2.516 30.132 32.600 0.080 0.000 2.418 44 M HN 1.261 nan 8.290 nan 0.000 0.517 45 G N -0.488 108.379 108.800 0.111 0.000 3.195 45 G HA2 0.755 4.716 3.960 0.002 0.000 0.217 45 G HA3 0.755 4.716 3.960 0.002 0.000 0.217 45 G C -0.714 174.274 174.900 0.146 0.000 1.166 45 G CA 0.270 45.444 45.100 0.125 0.000 0.812 45 G HN 0.471 nan 8.290 nan 0.000 0.617 46 Q N -1.451 118.416 119.800 0.112 0.000 2.456 46 Q HA 0.681 5.022 4.340 0.002 0.000 0.284 46 Q C -0.882 175.119 176.000 0.002 0.000 1.061 46 Q CA -0.817 55.019 55.803 0.054 0.000 0.799 46 Q CB 2.111 30.908 28.738 0.097 0.000 1.445 46 Q HN 1.204 nan 8.270 nan 0.000 0.411 47 G N 0.732 109.498 108.800 -0.056 0.000 2.649 47 G HA2 0.613 4.574 3.960 0.002 0.000 0.290 47 G HA3 0.613 4.574 3.960 0.002 0.000 0.290 47 G C -1.846 173.011 174.900 -0.071 0.000 1.426 47 G CA -0.954 44.122 45.100 -0.040 0.000 0.794 47 G HN 0.474 nan 8.290 nan 0.000 0.483 48 M N 0.696 120.270 119.600 -0.044 0.000 2.253 48 M HA 0.480 4.961 4.480 0.002 0.000 0.314 48 M C -0.433 175.857 176.300 -0.017 0.000 1.019 48 M CA -0.520 54.755 55.300 -0.043 0.000 0.932 48 M CB 2.337 34.915 32.600 -0.037 0.000 1.606 48 M HN 0.237 nan 8.290 nan 0.000 0.430 49 V N 2.728 122.637 119.914 -0.009 0.000 2.406 49 V HA 0.397 4.518 4.120 0.002 0.000 0.272 49 V C 0.117 176.225 176.094 0.023 0.000 1.043 49 V CA -0.667 61.638 62.300 0.010 0.000 0.915 49 V CB 1.111 32.947 31.823 0.021 0.000 0.988 49 V HN 0.897 nan 8.190 nan 0.000 0.466 50 S N 3.285 118.998 115.700 0.023 0.000 2.564 50 S HA 0.239 4.710 4.470 0.002 0.000 0.278 50 S C 1.205 175.836 174.600 0.051 0.000 1.333 50 S CA 0.148 58.367 58.200 0.033 0.000 1.048 50 S CB 1.172 64.386 63.200 0.024 0.000 0.900 50 S HN 1.026 nan 8.310 nan 0.000 0.505 51 T N -2.230 112.363 114.554 0.065 0.000 2.958 51 T HA 0.170 4.522 4.350 0.002 0.000 0.256 51 T C -0.164 174.582 174.700 0.077 0.000 0.983 51 T CA -0.111 62.043 62.100 0.090 0.000 0.924 51 T CB -0.161 68.781 68.868 0.123 0.000 1.136 51 T HN 0.484 nan 8.240 nan 0.000 0.506 52 D N 1.822 122.255 120.400 0.054 0.000 2.737 52 D HA -0.137 4.505 4.640 0.002 0.000 0.233 52 D C 0.011 176.339 176.300 0.045 0.000 1.155 52 D CA 1.162 55.184 54.000 0.037 0.000 0.667 52 D CB -1.753 39.063 40.800 0.026 0.000 1.060 52 D HN 0.888 nan 8.370 nan 0.000 0.427 53 I N -3.893 116.718 120.570 0.069 0.000 2.608 53 I HA 0.653 4.824 4.170 0.002 0.000 0.295 53 I C -0.248 175.904 176.117 0.058 0.000 1.049 53 I CA -0.724 60.630 61.300 0.090 0.000 1.063 53 I CB 2.505 40.605 38.000 0.166 0.000 1.248 53 I HN -0.210 nan 8.210 nan 0.000 0.424 54 S N 4.362 120.076 115.700 0.024 0.000 2.607 54 S HA 0.875 5.347 4.470 0.002 0.000 0.303 54 S C -0.816 173.809 174.600 0.040 0.000 1.086 54 S CA -0.613 57.533 58.200 -0.089 0.000 0.995 54 S CB 1.712 64.812 63.200 -0.167 0.000 1.084 54 S HN 0.703 nan 8.310 nan 0.000 0.507 55 F N -1.637 118.307 119.950 -0.009 0.000 2.654 55 F HA 0.751 5.279 4.527 0.002 0.000 0.308 55 F C -0.958 174.844 175.800 0.004 0.000 1.108 55 F CA -0.841 57.152 58.000 -0.012 0.000 0.957 55 F CB 1.237 40.224 39.000 -0.021 0.000 1.309 55 F HN 0.343 nan 8.300 nan 0.000 0.446 56 T N 2.953 117.661 114.554 0.257 0.000 2.791 56 T HA 0.540 4.891 4.350 0.002 0.000 0.288 56 T C -0.197 174.623 174.700 0.201 0.000 0.999 56 T CA -0.682 61.525 62.100 0.178 0.000 0.952 56 T CB 1.201 70.116 68.868 0.079 0.000 0.938 56 T HN 0.828 nan 8.240 nan 0.000 0.444 57 V N 2.465 122.517 119.914 0.231 0.000 3.083 57 V HA 0.604 4.726 4.120 0.002 0.000 0.306 57 V C -2.546 173.600 176.094 0.087 0.000 1.077 57 V CA -2.418 59.970 62.300 0.146 0.000 1.073 57 V CB -0.046 31.880 31.823 0.173 0.000 1.081 57 V HN 0.497 nan 8.190 nan 0.000 0.474 58 P HA 0.148 nan 4.420 nan 0.000 0.269 58 P C -0.325 177.009 177.300 0.056 0.000 1.217 58 P CA -0.147 62.979 63.100 0.043 0.000 0.783 58 P CB 0.194 31.913 31.700 0.032 0.000 0.898 59 V N 1.522 121.465 119.914 0.048 0.000 2.694 59 V HA 0.242 4.364 4.120 0.002 0.000 0.306 59 V C 1.677 177.803 176.094 0.053 0.000 1.054 59 V CA 1.545 63.875 62.300 0.050 0.000 1.161 59 V CB -0.657 31.190 31.823 0.039 0.000 0.916 59 V HN 1.036 nan 8.190 nan 0.000 0.490 60 G N 3.141 111.979 108.800 0.063 0.000 2.143 60 G HA2 -0.184 3.777 3.960 0.002 0.000 0.249 60 G HA3 -0.184 3.777 3.960 0.002 0.000 0.249 60 G C 0.205 175.155 174.900 0.083 0.000 0.981 60 G CA 0.438 45.578 45.100 0.066 0.000 0.665 60 G HN 1.432 nan 8.290 nan 0.000 0.528 61 T N -2.183 112.432 114.554 0.101 0.000 2.883 61 T HA 0.789 5.141 4.350 0.002 0.000 0.296 61 T C -0.404 174.421 174.700 0.207 0.000 1.117 61 T CA -0.251 61.913 62.100 0.106 0.000 1.006 61 T CB 2.611 71.498 68.868 0.032 0.000 1.191 61 T HN 1.510 nan 8.240 nan 0.000 0.508 62 Y N -0.871 119.470 120.300 0.069 0.000 2.659 62 Y HA 0.851 5.402 4.550 0.002 0.000 0.333 62 Y C 0.047 176.016 175.900 0.116 0.000 1.064 62 Y CA -1.744 56.412 58.100 0.094 0.000 1.141 62 Y CB 0.733 39.237 38.460 0.074 0.000 1.316 62 Y HN 0.961 nan 8.280 nan 0.000 0.509 63 G N 1.931 110.823 108.800 0.152 0.000 2.350 63 G HA2 0.404 4.365 3.960 0.002 0.000 0.306 63 G HA3 0.404 4.365 3.960 0.002 0.000 0.306 63 G C -0.967 173.959 174.900 0.043 0.000 1.094 63 G CA -0.959 44.188 45.100 0.078 0.000 0.953 63 G HN 0.784 nan 8.290 nan 0.000 0.420 64 R N 3.245 123.612 120.500 -0.221 0.000 2.254 64 R HA 0.264 4.605 4.340 0.002 0.000 0.318 64 R C -0.166 176.169 176.300 0.058 0.000 1.031 64 R CA -0.858 55.244 56.100 0.004 0.000 0.905 64 R CB 0.521 30.789 30.300 -0.054 0.000 1.050 64 R HN 0.242 nan 8.270 nan 0.000 0.456 65 I N 4.502 125.144 120.570 0.120 0.000 2.329 65 I HA 0.199 4.371 4.170 0.002 0.000 0.295 65 I C 0.460 176.614 176.117 0.062 0.000 1.109 65 I CA -0.045 61.310 61.300 0.091 0.000 1.297 65 I CB 0.012 38.075 38.000 0.105 0.000 1.433 65 I HN 0.629 nan 8.210 nan 0.000 0.509 66 A N 10.019 132.860 122.820 0.034 0.000 2.330 66 A HA 0.906 5.227 4.320 0.002 0.000 0.329 66 A C -2.478 175.112 177.584 0.010 0.000 1.135 66 A CA -1.480 50.572 52.037 0.024 0.000 0.817 66 A CB 1.176 20.181 19.000 0.008 0.000 1.269 66 A HN 0.462 nan 8.150 nan 0.000 0.469 67 P HA 0.204 nan 4.420 nan 0.000 0.274 67 P C -0.909 176.378 177.300 -0.020 0.000 1.231 67 P CA -0.228 62.868 63.100 -0.006 0.000 0.790 67 P CB 0.587 32.288 31.700 0.000 0.000 0.951 68 R N 1.465 121.947 120.500 -0.031 0.000 2.389 68 R HA 0.177 4.518 4.340 0.002 0.000 0.295 68 R C 1.542 177.819 176.300 -0.037 0.000 1.075 68 R CA -0.305 55.773 56.100 -0.037 0.000 1.005 68 R CB 0.028 30.304 30.300 -0.040 0.000 0.987 68 R HN 0.490 nan 8.270 nan 0.000 0.452 69 S N 2.548 118.229 115.700 -0.031 0.000 2.368 69 S HA -0.199 4.272 4.470 0.002 0.000 0.226 69 S C 2.005 176.584 174.600 -0.034 0.000 1.044 69 S CA 1.891 60.075 58.200 -0.028 0.000 1.062 69 S CB -0.314 62.872 63.200 -0.023 0.000 0.931 69 S HN 0.928 nan 8.310 nan 0.000 0.440 70 G N 1.295 110.076 108.800 -0.032 0.000 2.432 70 G HA2 -0.103 3.858 3.960 0.002 0.000 0.219 70 G HA3 -0.103 3.858 3.960 0.002 0.000 0.219 70 G C 1.311 176.180 174.900 -0.052 0.000 1.135 70 G CA 0.566 45.649 45.100 -0.029 0.000 0.767 70 G HN 0.442 nan 8.290 nan 0.000 0.550 71 L N 0.484 121.662 121.223 -0.075 0.000 2.141 71 L HA 0.012 4.353 4.340 0.002 0.000 0.209 71 L C 3.378 180.133 176.870 -0.191 0.000 1.094 71 L CA 0.754 55.495 54.840 -0.165 0.000 0.763 71 L CB -0.471 41.479 42.059 -0.182 0.000 0.908 71 L HN 0.298 nan 8.230 nan 0.000 0.437 72 A N 0.230 122.982 122.820 -0.113 0.000 1.865 72 A HA -0.169 4.153 4.320 0.002 0.000 0.217 72 A C 2.340 179.885 177.584 -0.064 0.000 1.191 72 A CA 2.078 54.068 52.037 -0.079 0.000 0.623 72 A CB -0.858 18.120 19.000 -0.036 0.000 0.826 72 A HN 0.184 nan 8.150 nan 0.000 0.444 73 V N 0.006 119.889 119.914 -0.051 0.000 2.307 73 V HA -0.231 3.890 4.120 0.002 0.000 0.245 73 V C 2.367 178.436 176.094 -0.041 0.000 1.045 73 V CA 2.349 64.628 62.300 -0.035 0.000 1.024 73 V CB -0.640 31.169 31.823 -0.024 0.000 0.651 73 V HN 0.540 nan 8.190 nan 0.000 0.449 74 K N -0.075 120.291 120.400 -0.056 0.000 2.314 74 K HA 0.086 4.407 4.320 0.002 0.000 0.198 74 K C 1.000 177.560 176.600 -0.068 0.000 1.045 74 K CA 0.804 57.065 56.287 -0.043 0.000 0.988 74 K CB 0.063 32.550 32.500 -0.022 0.000 0.783 74 K HN 0.458 nan 8.250 nan 0.000 0.484 75 N N -0.671 117.937 118.700 -0.152 0.000 2.118 75 N HA 0.039 4.781 4.740 0.002 0.000 0.226 75 N C 0.301 175.675 175.510 -0.227 0.000 1.305 75 N CA 0.580 53.486 53.050 -0.239 0.000 0.890 75 N CB 1.894 40.012 38.487 -0.615 0.000 1.118 75 N HN 0.222 nan 8.380 nan 0.000 0.511 76 G N 1.676 110.390 108.800 -0.144 0.000 2.198 76 G HA2 -0.235 3.727 3.960 0.002 0.000 0.260 76 G HA3 -0.235 3.727 3.960 0.002 0.000 0.260 76 G C -0.175 174.650 174.900 -0.125 0.000 1.025 76 G CA -0.098 44.959 45.100 -0.071 0.000 0.769 76 G HN 0.210 nan 8.290 nan 0.000 0.507 77 I N 0.171 120.619 120.570 -0.204 0.000 2.353 77 I HA 0.540 4.711 4.170 0.002 0.000 0.293 77 I C 0.317 176.363 176.117 -0.119 0.000 0.992 77 I CA -0.669 60.490 61.300 -0.236 0.000 1.268 77 I CB 1.545 39.306 38.000 -0.399 0.000 1.387 77 I HN 0.376 nan 8.210 nan 0.000 0.478 78 Q N 4.412 124.163 119.800 -0.083 0.000 2.375 78 Q HA 0.465 4.806 4.340 0.002 0.000 0.271 78 Q C -0.641 175.386 176.000 0.044 0.000 1.074 78 Q CA -0.635 55.194 55.803 0.043 0.000 0.808 78 Q CB 1.769 30.613 28.738 0.177 0.000 1.327 78 Q HN 0.756 nan 8.270 nan 0.000 0.441 79 T N 0.290 114.869 114.554 0.041 0.000 2.907 79 T HA 0.729 5.081 4.350 0.002 0.000 0.298 79 T C 0.476 175.210 174.700 0.057 0.000 1.017 79 T CA -0.183 61.911 62.100 -0.009 0.000 1.118 79 T CB 1.142 70.016 68.868 0.009 0.000 0.948 79 T HN 0.646 nan 8.240 nan 0.000 0.531 80 G N 0.093 108.813 108.800 -0.132 0.000 2.820 80 G HA2 0.717 4.678 3.960 0.002 0.000 0.291 80 G HA3 0.717 4.678 3.960 0.002 0.000 0.291 80 G C 0.421 175.330 174.900 0.016 0.000 1.323 80 G CA -0.389 44.735 45.100 0.040 0.000 1.055 80 G HN 1.461 nan 8.290 nan 0.000 0.520 81 A N -1.107 121.760 122.820 0.078 0.000 5.395 81 A HA 0.266 4.587 4.320 0.002 0.000 0.324 81 A C 2.302 179.913 177.584 0.045 0.000 1.813 81 A CA 3.372 55.430 52.037 0.034 0.000 0.714 81 A CB -1.427 17.560 19.000 -0.023 0.000 1.374 81 A HN 2.944 nan 8.150 nan 0.000 0.390 82 G N -4.055 104.761 108.800 0.028 0.000 2.176 82 G HA2 0.114 4.075 3.960 0.002 0.000 0.232 82 G HA3 0.114 4.075 3.960 0.002 0.000 0.232 82 G C 0.347 175.336 174.900 0.149 0.000 0.986 82 G CA 0.735 45.883 45.100 0.079 0.000 0.643 82 G HN 1.974 nan 8.290 nan 0.000 0.522 83 V N 1.893 121.867 119.914 0.099 0.000 2.339 83 V HA 0.484 4.606 4.120 0.002 0.000 0.261 83 V C 0.536 176.691 176.094 0.101 0.000 1.058 83 V CA -0.509 61.873 62.300 0.136 0.000 0.897 83 V CB 1.417 33.186 31.823 -0.090 0.000 1.052 83 V HN 0.255 nan 8.190 nan 0.000 0.480 84 V N 4.933 125.002 119.914 0.259 0.000 2.350 84 V HA 0.319 4.440 4.120 0.002 0.000 0.276 84 V C 0.255 176.480 176.094 0.219 0.000 1.028 84 V CA -0.771 61.610 62.300 0.135 0.000 0.860 84 V CB 1.318 33.245 31.823 0.173 0.000 0.990 84 V HN 0.741 nan 8.190 nan 0.000 0.453 85 D N 3.499 123.964 120.400 0.108 0.000 2.372 85 D HA 0.103 4.744 4.640 0.002 0.000 0.243 85 D C 1.143 177.545 176.300 0.169 0.000 1.121 85 D CA -0.248 53.830 54.000 0.129 0.000 0.898 85 D CB 1.540 42.380 40.800 0.067 0.000 1.202 85 D HN 0.455 nan 8.370 nan 0.000 0.428 86 R N 1.632 122.230 120.500 0.162 0.000 2.139 86 R HA -0.162 4.179 4.340 0.002 0.000 0.243 86 R C 1.154 177.517 176.300 0.104 0.000 1.145 86 R CA 1.638 57.823 56.100 0.141 0.000 0.976 86 R CB 0.081 30.452 30.300 0.119 0.000 0.866 86 R HN 0.539 nan 8.270 nan 0.000 0.449 87 D N -1.168 119.289 120.400 0.094 0.000 2.328 87 D HA -0.157 4.484 4.640 0.002 0.000 0.226 87 D C -0.249 176.100 176.300 0.081 0.000 1.066 87 D CA -0.145 53.895 54.000 0.068 0.000 0.861 87 D CB -0.207 40.627 40.800 0.056 0.000 0.912 87 D HN 0.203 nan 8.370 nan 0.000 0.521 88 Y N 2.492 122.768 120.300 -0.041 0.000 2.359 88 Y HA 0.250 4.802 4.550 0.002 0.000 0.334 88 Y C 1.037 176.867 175.900 -0.116 0.000 1.058 88 Y CA -0.095 57.956 58.100 -0.081 0.000 1.244 88 Y CB 1.332 39.725 38.460 -0.112 0.000 1.187 88 Y HN -0.083 nan 8.280 nan 0.000 0.510 89 T N 1.489 115.652 114.554 -0.652 0.000 3.170 89 T HA 0.397 4.749 4.350 0.002 0.000 0.288 89 T C 0.645 174.943 174.700 -0.669 0.000 0.992 89 T CA 0.070 61.858 62.100 -0.519 0.000 0.909 89 T CB -0.491 68.224 68.868 -0.256 0.000 1.133 89 T HN 0.747 nan 8.240 nan 0.000 0.530 90 G N 0.518 108.566 108.800 -1.253 0.000 2.588 90 G HA2 0.414 4.375 3.960 0.002 0.000 0.281 90 G HA3 0.414 4.375 3.960 0.002 0.000 0.281 90 G C -0.533 174.076 174.900 -0.486 0.000 1.236 90 G CA -0.710 43.925 45.100 -0.774 0.000 0.969 90 G HN 0.472 nan 8.290 nan 0.000 0.504 91 E N -0.708 119.398 120.200 -0.156 0.000 2.417 91 E HA 0.072 4.423 4.350 0.002 0.000 0.261 91 E C -0.265 176.398 176.600 0.105 0.000 1.000 91 E CA -0.244 56.138 56.400 -0.030 0.000 0.919 91 E CB 0.569 30.270 29.700 0.002 0.000 0.955 91 E HN 0.029 nan 8.360 nan 0.000 0.455 92 V N 6.559 126.520 119.914 0.078 0.000 2.405 92 V HA 0.084 4.205 4.120 0.002 0.000 0.264 92 V C 0.391 176.546 176.094 0.102 0.000 1.048 92 V CA 0.244 62.614 62.300 0.117 0.000 0.966 92 V CB 0.534 32.391 31.823 0.057 0.000 1.015 92 V HN 0.565 nan 8.190 nan 0.000 0.477 93 K N 3.475 123.920 120.400 0.074 0.000 2.118 93 K HA 0.670 4.991 4.320 0.002 0.000 0.254 93 K C -0.960 175.657 176.600 0.028 0.000 0.961 93 K CA -0.767 55.547 56.287 0.045 0.000 0.876 93 K CB 2.321 34.836 32.500 0.025 0.000 1.077 93 K HN 0.400 nan 8.250 nan 0.000 0.440 94 V N 3.083 123.008 119.914 0.019 0.000 2.350 94 V HA 0.141 4.263 4.120 0.002 0.000 0.276 94 V C -0.139 175.922 176.094 -0.056 0.000 1.028 94 V CA -0.926 61.372 62.300 -0.002 0.000 0.860 94 V CB 1.360 33.193 31.823 0.017 0.000 0.990 94 V HN 0.454 nan 8.190 nan 0.000 0.453 95 V N 7.266 127.116 119.914 -0.107 0.000 2.508 95 V HA 0.315 4.436 4.120 0.002 0.000 0.281 95 V C 0.071 175.982 176.094 -0.304 0.000 1.041 95 V CA -0.029 62.138 62.300 -0.223 0.000 1.016 95 V CB 0.883 32.539 31.823 -0.277 0.000 0.984 95 V HN 0.598 nan 8.190 nan 0.000 0.478 96 L N 5.538 126.566 121.223 -0.325 0.000 2.362 96 L HA 0.609 4.950 4.340 0.002 0.000 0.275 96 L C -0.820 175.802 176.870 -0.413 0.000 0.998 96 L CA -0.341 54.316 54.840 -0.305 0.000 0.820 96 L CB 1.907 43.909 42.059 -0.094 0.000 1.270 96 L HN 0.448 nan 8.230 nan 0.000 0.415 97 F N 1.423 121.294 119.950 -0.131 0.000 2.404 97 F HA 0.346 4.874 4.527 0.002 0.000 0.339 97 F C 0.557 176.121 175.800 -0.393 0.000 1.105 97 F CA -0.557 57.293 58.000 -0.251 0.000 1.087 97 F CB 1.268 40.067 39.000 -0.336 0.000 1.143 97 F HN 0.415 nan 8.300 nan 0.000 0.491 98 N N 2.039 120.670 118.700 -0.114 0.000 2.511 98 N HA 0.147 4.888 4.740 0.002 0.000 0.249 98 N C 0.084 175.536 175.510 -0.097 0.000 0.971 98 N CA -0.316 52.661 53.050 -0.123 0.000 0.938 98 N CB 0.219 38.714 38.487 0.013 0.000 1.131 98 N HN 0.522 nan 8.380 nan 0.000 0.505 99 H N 0.000 119.097 119.070 0.044 0.000 2.539 99 H HA 0.099 4.656 4.556 0.002 0.000 0.267 99 H C 0.848 176.180 175.328 0.008 0.000 0.982 99 H CA 0.049 56.110 56.048 0.020 0.000 1.146 99 H CB 0.117 29.880 29.762 0.002 0.000 1.382 99 H HN 0.556 nan 8.280 nan 0.000 0.577 100 S N 0.189 115.941 115.700 0.086 0.000 2.686 100 S HA 0.084 4.556 4.470 0.002 0.000 0.270 100 S C 1.151 175.785 174.600 0.058 0.000 1.194 100 S CA -0.573 57.661 58.200 0.056 0.000 0.990 100 S CB 1.677 64.891 63.200 0.024 0.000 1.029 100 S HN 0.033 nan 8.310 nan 0.000 0.560 101 Q N -0.081 119.747 119.800 0.046 0.000 2.360 101 Q HA 0.272 4.613 4.340 0.002 0.000 0.202 101 Q C -0.173 175.855 176.000 0.047 0.000 0.915 101 Q CA 0.429 56.258 55.803 0.044 0.000 0.943 101 Q CB 0.042 28.800 28.738 0.034 0.000 1.064 101 Q HN 0.570 nan 8.270 nan 0.000 0.511 102 R N 1.107 121.640 120.500 0.055 0.000 2.387 102 R HA 0.240 4.581 4.340 0.002 0.000 0.314 102 R C -0.749 175.607 176.300 0.094 0.000 0.958 102 R CA -0.730 55.411 56.100 0.067 0.000 0.846 102 R CB 1.053 31.396 30.300 0.072 0.000 1.147 102 R HN -0.061 nan 8.270 nan 0.000 0.447 103 D N 2.057 122.509 120.400 0.088 0.000 2.506 103 D HA -0.123 4.518 4.640 0.002 0.000 0.234 103 D C -0.772 175.633 176.300 0.174 0.000 1.143 103 D CA 0.787 54.849 54.000 0.105 0.000 0.871 103 D CB 0.384 41.220 40.800 0.060 0.000 1.190 103 D HN 0.321 nan 8.370 nan 0.000 0.459 104 F N 1.321 121.272 119.950 0.002 0.000 2.361 104 F HA 0.471 5.000 4.527 0.002 0.000 0.364 104 F C -0.210 175.589 175.800 -0.002 0.000 1.117 104 F CA -0.912 57.087 58.000 -0.002 0.000 1.071 104 F CB 0.735 39.730 39.000 -0.008 0.000 1.188 104 F HN 0.304 nan 8.300 nan 0.000 0.464 105 A N 7.856 130.385 122.820 -0.486 0.000 2.289 105 A HA 0.649 4.970 4.320 0.002 0.000 0.298 105 A C -0.802 176.374 177.584 -0.680 0.000 1.208 105 A CA -0.478 51.305 52.037 -0.422 0.000 0.845 105 A CB 0.293 19.168 19.000 -0.209 0.000 1.125 105 A HN 0.807 nan 8.150 nan 0.000 0.517 106 I N 2.310 122.593 120.570 -0.478 0.000 2.406 106 I HA 0.343 4.515 4.170 0.002 0.000 0.290 106 I C -0.159 175.849 176.117 -0.183 0.000 0.999 106 I CA -0.486 60.589 61.300 -0.376 0.000 1.124 106 I CB 2.123 39.960 38.000 -0.271 0.000 1.289 106 I HN 0.549 nan 8.210 nan 0.000 0.441 107 K N 4.779 125.105 120.400 -0.123 0.000 2.156 107 K HA 0.350 4.671 4.320 0.002 0.000 0.250 107 K C -0.243 176.344 176.600 -0.021 0.000 0.955 107 K CA -0.885 55.365 56.287 -0.062 0.000 0.855 107 K CB 0.972 33.443 32.500 -0.049 0.000 1.101 107 K HN 0.229 nan 8.250 nan 0.000 0.434 108 K N 1.250 121.646 120.400 -0.007 0.000 2.530 108 K HA -0.079 4.242 4.320 0.002 0.000 0.280 108 K C 0.571 177.195 176.600 0.040 0.000 1.004 108 K CA 1.768 58.065 56.287 0.017 0.000 1.071 108 K CB -0.126 32.379 32.500 0.008 0.000 0.876 108 K HN 0.787 nan 8.250 nan 0.000 0.487 109 G N 3.657 112.507 108.800 0.084 0.000 2.213 109 G HA2 -0.207 3.755 3.960 0.002 0.000 0.236 109 G HA3 -0.207 3.755 3.960 0.002 0.000 0.236 109 G C -0.259 174.773 174.900 0.220 0.000 0.991 109 G CA 0.220 45.401 45.100 0.135 0.000 0.629 109 G HN 0.684 nan 8.290 nan 0.000 0.517 110 D N 0.886 121.363 120.400 0.128 0.000 2.382 110 D HA 0.416 5.058 4.640 0.002 0.000 0.245 110 D C 0.982 177.325 176.300 0.072 0.000 1.120 110 D CA -0.028 54.029 54.000 0.096 0.000 0.890 110 D CB 0.533 41.355 40.800 0.037 0.000 1.201 110 D HN 0.337 nan 8.370 nan 0.000 0.433 111 R N 0.933 121.420 120.500 -0.021 0.000 2.316 111 R HA 0.182 4.523 4.340 0.002 0.000 0.314 111 R C 0.939 177.204 176.300 -0.058 0.000 1.069 111 R CA -0.247 55.736 56.100 -0.195 0.000 0.959 111 R CB 0.719 30.856 30.300 -0.272 0.000 0.987 111 R HN 0.299 nan 8.270 nan 0.000 0.446 112 V N -0.617 119.266 119.914 -0.051 0.000 3.477 112 V HA 0.626 4.748 4.120 0.002 0.000 0.297 112 V C 0.298 176.394 176.094 0.003 0.000 1.433 112 V CA 0.447 62.766 62.300 0.031 0.000 1.052 112 V CB 0.028 31.886 31.823 0.059 0.000 0.895 112 V HN 0.770 nan 8.190 nan 0.000 0.438 113 A N 0.704 123.499 122.820 -0.042 0.000 2.437 113 A HA 0.625 4.946 4.320 0.002 0.000 0.296 113 A C -1.503 176.049 177.584 -0.054 0.000 0.974 113 A CA -0.289 51.729 52.037 -0.031 0.000 0.592 113 A CB 0.571 19.570 19.000 -0.002 0.000 1.405 113 A HN 0.752 nan 8.150 nan 0.000 0.478 114 Q N -0.130 119.652 119.800 -0.030 0.000 2.397 114 Q HA 0.783 5.124 4.340 0.002 0.000 0.275 114 Q C -1.443 174.556 176.000 -0.002 0.000 1.090 114 Q CA -0.938 54.848 55.803 -0.028 0.000 0.809 114 Q CB 2.189 30.901 28.738 -0.044 0.000 1.362 114 Q HN 1.298 nan 8.270 nan 0.000 0.431 115 L N 2.843 124.073 121.223 0.012 0.000 2.272 115 L HA 0.563 4.904 4.340 0.002 0.000 0.289 115 L C -1.529 175.355 176.870 0.023 0.000 1.032 115 L CA -0.462 54.369 54.840 -0.015 0.000 0.810 115 L CB 0.972 42.938 42.059 -0.155 0.000 1.205 115 L HN 0.730 nan 8.230 nan 0.000 0.422 116 I N 5.906 126.454 120.570 -0.037 0.000 2.441 116 I HA 0.292 4.463 4.170 0.002 0.000 0.295 116 I C -0.441 175.601 176.117 -0.124 0.000 0.994 116 I CA -0.639 60.625 61.300 -0.059 0.000 1.144 116 I CB 1.741 39.691 38.000 -0.083 0.000 1.314 116 I HN 0.476 nan 8.210 nan 0.000 0.445 117 L N 6.226 127.403 121.223 -0.075 0.000 2.397 117 L HA 0.257 4.599 4.340 0.002 0.000 0.263 117 L C 0.151 176.936 176.870 -0.142 0.000 1.136 117 L CA -0.451 54.326 54.840 -0.104 0.000 1.019 117 L CB -0.331 41.724 42.059 -0.007 0.000 1.352 117 L HN 0.520 nan 8.230 nan 0.000 0.420 118 E N 3.064 123.084 120.200 -0.301 0.000 2.417 118 E HA 0.057 4.408 4.350 0.002 0.000 0.261 118 E C -0.201 176.346 176.600 -0.088 0.000 1.000 118 E CA 0.158 56.412 56.400 -0.243 0.000 0.919 118 E CB 0.962 30.383 29.700 -0.464 0.000 0.955 118 E HN 0.361 nan 8.360 nan 0.000 0.455 119 K N 3.281 123.677 120.400 -0.007 0.000 2.298 119 K HA 0.376 4.697 4.320 0.002 0.000 0.280 119 K C 0.476 177.131 176.600 0.093 0.000 1.032 119 K CA -0.109 56.205 56.287 0.044 0.000 0.958 119 K CB 0.583 33.101 32.500 0.030 0.000 0.978 119 K HN 0.481 nan 8.250 nan 0.000 0.472 120 I N -1.978 118.660 120.570 0.114 0.000 3.191 120 I HA 0.372 4.543 4.170 0.002 0.000 0.313 120 I C -0.746 175.418 176.117 0.079 0.000 1.193 120 I CA -1.396 59.977 61.300 0.123 0.000 0.968 120 I CB 1.801 39.911 38.000 0.184 0.000 1.262 120 I HN 0.079 nan 8.210 nan 0.000 0.456 121 V N 3.341 123.291 119.914 0.060 0.000 2.389 121 V HA 0.118 4.239 4.120 0.002 0.000 0.264 121 V C 0.204 176.321 176.094 0.040 0.000 1.049 121 V CA 0.100 62.425 62.300 0.043 0.000 0.932 121 V CB 0.388 32.229 31.823 0.031 0.000 1.011 121 V HN 0.944 nan 8.190 nan 0.000 0.475 122 D N 2.563 122.988 120.400 0.042 0.000 2.360 122 D HA -0.019 4.623 4.640 0.002 0.000 0.210 122 D C 0.559 176.875 176.300 0.026 0.000 1.047 122 D CA 0.136 54.159 54.000 0.038 0.000 0.854 122 D CB 0.266 41.096 40.800 0.050 0.000 0.936 122 D HN 0.619 nan 8.370 nan 0.000 0.514 123 D N 0.128 120.542 120.400 0.024 0.000 2.895 123 D HA 0.323 4.965 4.640 0.002 0.000 0.350 123 D C -0.017 176.292 176.300 0.015 0.000 1.389 123 D CA -0.798 53.213 54.000 0.018 0.000 0.812 123 D CB -0.242 40.570 40.800 0.019 0.000 1.164 123 D HN 0.177 nan 8.370 nan 0.000 0.455 124 A N 0.444 123.272 122.820 0.014 0.000 2.425 124 A HA 0.366 4.687 4.320 0.002 0.000 0.242 124 A C 0.280 177.869 177.584 0.008 0.000 1.077 124 A CA -0.160 51.883 52.037 0.011 0.000 0.781 124 A CB 0.429 19.434 19.000 0.010 0.000 1.020 124 A HN 0.320 nan 8.150 nan 0.000 0.494 125 Q N 0.539 120.343 119.800 0.007 0.000 2.256 125 Q HA 0.526 4.868 4.340 0.002 0.000 0.257 125 Q C -0.893 175.110 176.000 0.004 0.000 0.936 125 Q CA -0.241 55.565 55.803 0.006 0.000 0.903 125 Q CB 1.968 30.710 28.738 0.006 0.000 1.263 125 Q HN 0.706 nan 8.270 nan 0.000 0.440 126 I N 1.936 122.508 120.570 0.003 0.000 2.440 126 I HA 0.268 4.440 4.170 0.002 0.000 0.294 126 I C -0.571 175.547 176.117 0.002 0.000 0.995 126 I CA -0.688 60.613 61.300 0.002 0.000 1.306 126 I CB 1.352 39.352 38.000 0.001 0.000 1.407 126 I HN 0.253 nan 8.210 nan 0.000 0.501 127 V N 6.839 126.754 119.914 0.002 0.000 2.483 127 V HA 0.263 4.385 4.120 0.002 0.000 0.297 127 V C -0.213 175.882 176.094 0.001 0.000 1.027 127 V CA -0.713 61.588 62.300 0.002 0.000 0.855 127 V CB 1.911 33.736 31.823 0.002 0.000 0.995 127 V HN 0.348 nan 8.190 nan 0.000 0.424 128 V N 6.370 126.284 119.914 0.001 0.000 2.432 128 V HA 0.485 4.607 4.120 0.002 0.000 0.271 128 V C 0.194 176.288 176.094 0.000 0.000 1.046 128 V CA -0.254 62.046 62.300 0.000 0.000 0.945 128 V CB 1.291 33.113 31.823 -0.000 0.000 0.992 128 V HN 0.733 nan 8.190 nan 0.000 0.471 129 V N 1.254 121.168 119.914 0.000 0.000 3.046 129 V HA 0.625 4.747 4.120 0.002 0.000 0.316 129 V C 0.515 176.609 176.094 0.000 0.000 1.104 129 V CA -0.573 61.727 62.300 0.000 0.000 1.006 129 V CB 2.207 34.031 31.823 0.001 0.000 1.058 129 V HN 0.582 nan 8.190 nan 0.000 0.440 130 D N 0.998 121.398 120.400 0.000 0.000 2.120 130 D HA 0.063 4.705 4.640 0.002 0.000 0.202 130 D C 1.057 177.356 176.300 -0.000 0.000 0.972 130 D CA 1.904 55.904 54.000 -0.000 0.000 0.837 130 D CB 0.611 41.411 40.800 -0.000 0.000 0.989 130 D HN 0.858 nan 8.370 nan 0.000 0.469 131 S N -0.786 114.914 115.700 -0.000 0.000 2.627 131 S HA 0.583 5.054 4.470 0.002 0.000 0.283 131 S C -0.355 174.245 174.600 0.000 0.000 1.127 131 S CA -0.946 57.254 58.200 -0.000 0.000 0.863 131 S CB 1.676 64.876 63.200 -0.000 0.000 1.121 131 S HN -0.014 nan 8.310 nan 0.000 0.479 132 L N 0.000 121.223 121.223 0.000 0.000 2.949 132 L HA 0.000 4.341 4.340 0.002 0.000 0.249 132 L CA 0.000 54.840 54.840 0.001 0.000 0.813 132 L CB 0.000 42.059 42.059 0.001 0.000 0.961 132 L HN 0.000 nan 8.230 nan 0.000 0.502