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 3f8n_1_A DATA FIRST_RESID 4 DATA SEQUENCE HELKEALETL KETGVRITPQ RHAILEYLVN SMAHPTADDI YKALEGKFPN DATA SEQUENCE MSVATVYNNL RVFRESGLVK ELTYGDASSR FDFVTSDHYH AICENCGKIV DATA SEQUENCE DFHYPGLDEV EQLAAHVTGF KVSHHRLEIY GVCQECS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.350 175.328 0.037 0.000 0.993 4 H CA 0.000 56.059 56.048 0.018 0.000 1.023 4 H CB 0.000 29.769 29.762 0.011 0.000 1.292 5 E N 2.364 122.022 120.200 -0.902 0.000 2.012 5 E HA -0.167 4.176 4.350 -0.011 0.000 0.211 5 E C 2.137 178.635 176.600 -0.171 0.000 1.029 5 E CA 1.266 57.413 56.400 -0.423 0.000 0.867 5 E CB -0.157 29.276 29.700 -0.446 0.000 0.790 5 E HN 0.460 nan 8.360 nan 0.000 0.482 6 L N 1.083 122.185 121.223 -0.202 0.000 1.956 6 L HA -0.218 4.116 4.340 -0.011 0.000 0.216 6 L C 2.583 179.515 176.870 0.103 0.000 1.073 6 L CA 1.865 56.707 54.840 0.004 0.000 0.762 6 L CB -1.432 40.699 42.059 0.120 0.000 0.889 6 L HN 0.298 nan 8.230 nan 0.000 0.433 7 K N 0.111 120.673 120.400 0.271 0.000 2.052 7 K HA -0.260 4.053 4.320 -0.011 0.000 0.215 7 K C 1.949 178.606 176.600 0.095 0.000 1.053 7 K CA 2.217 58.610 56.287 0.175 0.000 0.934 7 K CB -0.060 32.547 32.500 0.177 0.000 0.717 7 K HN 0.361 nan 8.250 nan 0.000 0.450 8 E N -0.441 119.809 120.200 0.082 0.000 2.047 8 E HA -0.179 4.164 4.350 -0.011 0.000 0.191 8 E C 2.049 178.658 176.600 0.015 0.000 0.987 8 E CA 1.001 57.422 56.400 0.035 0.000 0.799 8 E CB -0.158 29.550 29.700 0.013 0.000 0.752 8 E HN 0.489 nan 8.360 nan 0.000 0.449 9 A N 1.242 124.074 122.820 0.021 0.000 1.883 9 A HA -0.195 4.118 4.320 -0.011 0.000 0.217 9 A C 2.213 179.775 177.584 -0.037 0.000 1.186 9 A CA 1.224 53.258 52.037 -0.005 0.000 0.624 9 A CB -0.802 18.232 19.000 0.056 0.000 0.822 9 A HN 0.148 nan 8.150 nan 0.000 0.444 10 L N -1.005 120.209 121.223 -0.015 0.000 2.079 10 L HA -0.223 4.110 4.340 -0.011 0.000 0.210 10 L C 2.640 179.517 176.870 0.012 0.000 1.081 10 L CA 1.756 56.598 54.840 0.003 0.000 0.752 10 L CB -0.396 41.693 42.059 0.050 0.000 0.896 10 L HN 0.379 nan 8.230 nan 0.000 0.433 11 E N -0.370 119.839 120.200 0.015 0.000 2.150 11 E HA -0.143 4.201 4.350 -0.011 0.000 0.193 11 E C 2.036 178.640 176.600 0.006 0.000 0.985 11 E CA 1.507 57.915 56.400 0.013 0.000 0.814 11 E CB -0.078 29.631 29.700 0.015 0.000 0.752 11 E HN 0.408 nan 8.360 nan 0.000 0.466 12 T N 0.637 115.188 114.554 -0.005 0.000 2.951 12 T HA -0.053 4.291 4.350 -0.011 0.000 0.268 12 T C 1.532 176.233 174.700 0.002 0.000 1.073 12 T CA 0.364 62.458 62.100 -0.009 0.000 1.134 12 T CB 0.017 68.870 68.868 -0.026 0.000 0.884 12 T HN 0.038 nan 8.240 nan 0.000 0.479 13 L N 1.741 122.965 121.223 0.002 0.000 2.005 13 L HA -0.002 4.331 4.340 -0.011 0.000 0.207 13 L C 3.156 180.048 176.870 0.037 0.000 1.072 13 L CA 2.103 56.962 54.840 0.032 0.000 0.744 13 L CB -1.756 40.328 42.059 0.041 0.000 0.895 13 L HN 0.348 nan 8.230 nan 0.000 0.433 14 K N 0.172 120.589 120.400 0.029 0.000 2.127 14 K HA -0.273 4.040 4.320 -0.011 0.000 0.208 14 K C 2.080 178.692 176.600 0.021 0.000 1.047 14 K CA 2.055 58.358 56.287 0.026 0.000 0.927 14 K CB -1.103 31.410 32.500 0.021 0.000 0.716 14 K HN 0.558 nan 8.250 nan 0.000 0.450 15 E N 0.352 120.562 120.200 0.017 0.000 2.031 15 E HA -0.155 4.188 4.350 -0.011 0.000 0.193 15 E C 2.122 178.732 176.600 0.016 0.000 0.994 15 E CA 2.149 58.556 56.400 0.013 0.000 0.800 15 E CB -0.158 29.546 29.700 0.007 0.000 0.752 15 E HN 0.683 nan 8.360 nan 0.000 0.447 16 T N -3.094 111.473 114.554 0.022 0.000 3.160 16 T HA 0.297 4.640 4.350 -0.011 0.000 0.257 16 T C 1.329 176.046 174.700 0.028 0.000 1.147 16 T CA 0.554 62.669 62.100 0.025 0.000 1.064 16 T CB 0.486 69.373 68.868 0.032 0.000 0.949 16 T HN 0.455 nan 8.240 nan 0.000 0.526 17 G N 0.833 109.651 108.800 0.029 0.000 2.604 17 G HA2 -0.258 3.695 3.960 -0.011 0.000 0.205 17 G HA3 -0.258 3.695 3.960 -0.011 0.000 0.205 17 G C 0.113 175.035 174.900 0.037 0.000 1.186 17 G CA -0.417 44.700 45.100 0.028 0.000 0.753 17 G HN 0.694 nan 8.290 nan 0.000 0.526 18 V N 4.083 124.026 119.914 0.049 0.000 2.890 18 V HA -0.031 4.082 4.120 -0.011 0.000 0.294 18 V C 1.272 177.407 176.094 0.068 0.000 1.165 18 V CA 1.127 63.467 62.300 0.066 0.000 1.302 18 V CB -0.363 31.523 31.823 0.106 0.000 0.820 18 V HN 0.529 nan 8.190 nan 0.000 0.468 19 R N 4.882 125.416 120.500 0.057 0.000 2.441 19 R HA 0.434 4.767 4.340 -0.011 0.000 0.284 19 R C -0.625 175.719 176.300 0.072 0.000 1.070 19 R CA -0.736 55.396 56.100 0.053 0.000 1.047 19 R CB 0.795 31.117 30.300 0.037 0.000 1.016 19 R HN 0.508 nan 8.270 nan 0.000 0.477 20 I N 2.425 123.039 120.570 0.073 0.000 2.313 20 I HA 0.032 4.196 4.170 -0.011 0.000 0.286 20 I C 0.804 176.970 176.117 0.081 0.000 1.091 20 I CA -0.127 61.233 61.300 0.099 0.000 1.216 20 I CB 0.704 38.771 38.000 0.112 0.000 1.434 20 I HN 0.611 nan 8.210 nan 0.000 0.487 21 T N 2.878 117.478 114.554 0.075 0.000 2.802 21 T HA 0.218 4.562 4.350 -0.011 0.000 0.305 21 T C -1.596 173.161 174.700 0.096 0.000 1.053 21 T CA -1.299 60.842 62.100 0.067 0.000 1.058 21 T CB 0.582 69.480 68.868 0.051 0.000 0.988 21 T HN 0.223 nan 8.240 nan 0.000 0.539 22 P HA -0.219 nan 4.420 nan 0.000 0.216 22 P C 1.928 179.348 177.300 0.200 0.000 1.154 22 P CA 1.559 64.776 63.100 0.196 0.000 0.865 22 P CB -0.072 31.782 31.700 0.258 0.000 0.789 23 Q N -0.414 119.411 119.800 0.042 0.000 2.046 23 Q HA -0.136 4.198 4.340 -0.011 0.000 0.200 23 Q C 2.201 178.045 176.000 -0.260 0.000 0.975 23 Q CA 1.118 56.627 55.803 -0.489 0.000 0.836 23 Q CB -0.785 27.641 28.738 -0.520 0.000 0.896 23 Q HN 0.143 nan 8.270 nan 0.000 0.428 24 R N -0.024 120.444 120.500 -0.053 0.000 2.117 24 R HA -0.187 4.146 4.340 -0.011 0.000 0.243 24 R C 2.558 178.955 176.300 0.161 0.000 1.143 24 R CA 1.807 57.962 56.100 0.092 0.000 0.968 24 R CB -0.526 29.872 30.300 0.163 0.000 0.863 24 R HN 0.513 nan 8.270 nan 0.000 0.444 25 H N 0.142 119.226 119.070 0.023 0.000 2.270 25 H HA -0.086 4.464 4.556 -0.011 0.000 0.299 25 H C 1.873 177.190 175.328 -0.018 0.000 1.077 25 H CA 1.842 57.896 56.048 0.010 0.000 1.294 25 H CB -0.011 29.768 29.762 0.028 0.000 1.371 25 H HN 0.260 nan 8.280 nan 0.000 0.491 26 A N 1.287 124.116 122.820 0.016 0.000 1.927 26 A HA -0.184 4.129 4.320 -0.011 0.000 0.220 26 A C 2.738 180.257 177.584 -0.108 0.000 1.185 26 A CA 1.836 53.840 52.037 -0.054 0.000 0.639 26 A CB -0.964 17.923 19.000 -0.189 0.000 0.820 26 A HN 0.494 nan 8.150 nan 0.000 0.451 27 I N -0.817 119.678 120.570 -0.125 0.000 2.208 27 I HA -0.278 3.885 4.170 -0.011 0.000 0.245 27 I C 2.511 178.639 176.117 0.018 0.000 1.097 27 I CA 1.215 62.501 61.300 -0.024 0.000 1.363 27 I CB -0.311 37.711 38.000 0.037 0.000 1.051 27 I HN 0.331 nan 8.210 nan 0.000 0.413 28 L N 0.290 121.462 121.223 -0.085 0.000 1.973 28 L HA -0.243 4.091 4.340 -0.011 0.000 0.208 28 L C 2.677 179.353 176.870 -0.324 0.000 1.073 28 L CA 1.655 56.340 54.840 -0.259 0.000 0.746 28 L CB -0.557 41.265 42.059 -0.395 0.000 0.891 28 L HN 0.271 nan 8.230 nan 0.000 0.433 29 E N -0.653 119.341 120.200 -0.342 0.000 2.136 29 E HA -0.365 3.978 4.350 -0.011 0.000 0.208 29 E C 2.161 178.675 176.600 -0.142 0.000 1.035 29 E CA 2.167 58.411 56.400 -0.260 0.000 0.838 29 E CB -0.326 29.251 29.700 -0.204 0.000 0.748 29 E HN 0.423 nan 8.360 nan 0.000 0.459 30 Y N 0.395 120.585 120.300 -0.183 0.000 2.097 30 Y HA -0.220 4.323 4.550 -0.012 0.000 0.282 30 Y C 2.048 177.856 175.900 -0.153 0.000 1.152 30 Y CA 1.693 59.718 58.100 -0.125 0.000 1.136 30 Y CB -0.436 37.975 38.460 -0.082 0.000 0.975 30 Y HN 0.105 nan 8.280 nan 0.000 0.498 31 L N -1.104 120.014 121.223 -0.176 0.000 2.131 31 L HA -0.196 4.137 4.340 -0.011 0.000 0.210 31 L C 2.370 178.977 176.870 -0.439 0.000 1.092 31 L CA 1.179 55.866 54.840 -0.255 0.000 0.759 31 L CB -0.925 41.064 42.059 -0.116 0.000 0.903 31 L HN 0.122 nan 8.230 nan 0.000 0.435 32 V N -0.361 119.159 119.914 -0.656 0.000 2.229 32 V HA -0.256 3.858 4.120 -0.011 0.000 0.243 32 V C 2.249 178.133 176.094 -0.351 0.000 1.042 32 V CA 1.801 63.664 62.300 -0.727 0.000 1.000 32 V CB -0.729 30.640 31.823 -0.757 0.000 0.637 32 V HN 0.438 nan 8.190 nan 0.000 0.446 33 N N 0.393 118.923 118.700 -0.282 0.000 2.036 33 N HA -0.123 4.610 4.740 -0.011 0.000 0.195 33 N C 1.364 176.750 175.510 -0.206 0.000 1.037 33 N CA 1.479 54.416 53.050 -0.187 0.000 0.855 33 N CB -0.640 37.771 38.487 -0.126 0.000 1.033 33 N HN 0.374 nan 8.380 nan 0.000 0.423 34 S N 2.374 117.859 115.700 -0.359 0.000 2.503 34 S HA 0.057 4.520 4.470 -0.011 0.000 0.317 34 S C 1.215 175.696 174.600 -0.199 0.000 1.162 34 S CA -0.518 57.472 58.200 -0.351 0.000 1.124 34 S CB -0.402 62.371 63.200 -0.712 0.000 1.207 34 S HN 0.192 nan 8.310 nan 0.000 0.538 35 M N 3.823 123.372 119.600 -0.085 0.000 2.941 35 M HA 0.279 4.753 4.480 -0.011 0.000 0.199 35 M C 0.340 176.691 176.300 0.086 0.000 1.245 35 M CA 0.002 55.303 55.300 0.002 0.000 1.137 35 M CB -1.969 30.657 32.600 0.044 0.000 1.712 35 M HN 0.456 nan 8.290 nan 0.000 0.433 36 A N 0.795 123.646 122.820 0.052 0.000 2.450 36 A HA 0.602 4.915 4.320 -0.011 0.000 0.281 36 A C -0.794 176.963 177.584 0.289 0.000 1.372 36 A CA -0.450 51.697 52.037 0.183 0.000 0.886 36 A CB 0.273 19.330 19.000 0.094 0.000 1.462 36 A HN 0.706 nan 8.150 nan 0.000 0.514 37 H N 0.016 119.119 119.070 0.055 0.000 2.336 37 H HA 0.348 4.898 4.556 -0.009 0.000 0.230 37 H C -2.553 172.831 175.328 0.094 0.000 1.426 37 H CA -1.967 54.128 56.048 0.078 0.000 1.359 37 H CB -0.218 29.575 29.762 0.051 0.000 1.555 37 H HN 0.370 nan 8.280 nan 0.000 0.512 38 P HA 0.016 nan 4.420 nan 0.000 0.270 38 P C 0.429 177.882 177.300 0.255 0.000 1.223 38 P CA -0.106 63.117 63.100 0.204 0.000 0.785 38 P CB 1.190 33.027 31.700 0.229 0.000 0.923 39 T N -2.770 111.910 114.554 0.210 0.000 2.912 39 T HA 0.484 4.827 4.350 -0.011 0.000 0.280 39 T C 1.544 176.340 174.700 0.161 0.000 0.989 39 T CA -0.145 62.084 62.100 0.215 0.000 0.995 39 T CB 0.757 69.698 68.868 0.121 0.000 1.077 39 T HN 0.379 nan 8.240 nan 0.000 0.531 40 A N 1.156 124.004 122.820 0.048 0.000 1.915 40 A HA -0.207 4.106 4.320 -0.011 0.000 0.220 40 A C 1.808 179.414 177.584 0.037 0.000 1.198 40 A CA 2.480 54.443 52.037 -0.124 0.000 0.647 40 A CB -1.419 17.297 19.000 -0.472 0.000 0.825 40 A HN 0.946 nan 8.150 nan 0.000 0.456 41 D N 0.032 120.472 120.400 0.067 0.000 2.183 41 D HA -0.070 4.563 4.640 -0.011 0.000 0.203 41 D C 1.328 177.684 176.300 0.093 0.000 0.969 41 D CA 1.212 55.253 54.000 0.068 0.000 0.842 41 D CB -0.225 40.586 40.800 0.018 0.000 0.957 41 D HN 0.510 nan 8.370 nan 0.000 0.484 42 D N 0.458 120.925 120.400 0.111 0.000 2.144 42 D HA -0.091 4.542 4.640 -0.011 0.000 0.200 42 D C 2.155 178.525 176.300 0.115 0.000 0.978 42 D CA 0.578 54.662 54.000 0.140 0.000 0.833 42 D CB -0.269 40.646 40.800 0.192 0.000 0.961 42 D HN 0.306 nan 8.370 nan 0.000 0.470 43 I N 0.116 120.750 120.570 0.107 0.000 2.315 43 I HA -0.263 3.901 4.170 -0.011 0.000 0.248 43 I C 2.397 178.441 176.117 -0.121 0.000 1.117 43 I CA 0.749 61.997 61.300 -0.087 0.000 1.404 43 I CB -0.293 37.709 38.000 0.003 0.000 1.071 43 I HN -0.080 nan 8.210 nan 0.000 0.419 44 Y N 2.969 123.200 120.300 -0.114 0.000 2.070 44 Y HA -0.323 4.221 4.550 -0.010 0.000 0.279 44 Y C 2.627 178.483 175.900 -0.075 0.000 1.134 44 Y CA 2.049 60.099 58.100 -0.083 0.000 1.113 44 Y CB -0.525 37.916 38.460 -0.031 0.000 0.981 44 Y HN 0.126 nan 8.280 nan 0.000 0.487 45 K N 0.098 120.739 120.400 0.402 0.000 2.209 45 K HA -0.048 4.265 4.320 -0.011 0.000 0.204 45 K C 2.033 178.685 176.600 0.088 0.000 1.048 45 K CA 1.322 57.768 56.287 0.265 0.000 0.940 45 K CB -0.557 32.019 32.500 0.127 0.000 0.729 45 K HN 0.307 nan 8.250 nan 0.000 0.451 46 A N 1.541 124.342 122.820 -0.031 0.000 1.968 46 A HA 0.071 4.384 4.320 -0.011 0.000 0.217 46 A C 1.999 179.488 177.584 -0.159 0.000 1.169 46 A CA 0.755 52.703 52.037 -0.148 0.000 0.638 46 A CB -0.185 18.556 19.000 -0.432 0.000 0.812 46 A HN 0.303 nan 8.150 nan 0.000 0.446 47 L N -0.339 120.782 121.223 -0.170 0.000 2.731 47 L HA 0.048 4.382 4.340 -0.011 0.000 0.240 47 L C 2.085 178.965 176.870 0.016 0.000 1.120 47 L CA 0.628 55.418 54.840 -0.084 0.000 0.913 47 L CB -0.248 41.691 42.059 -0.201 0.000 1.213 47 L HN 0.604 nan 8.230 nan 0.000 0.515 48 E N 1.277 121.443 120.200 -0.056 0.000 2.253 48 E HA -0.210 4.133 4.350 -0.011 0.000 0.202 48 E C 1.606 178.214 176.600 0.012 0.000 1.014 48 E CA 0.903 57.263 56.400 -0.067 0.000 0.823 48 E CB -0.528 29.195 29.700 0.037 0.000 0.736 48 E HN 0.388 nan 8.360 nan 0.000 0.478 49 G N 2.541 111.358 108.800 0.029 0.000 2.668 49 G HA2 -0.526 3.428 3.960 -0.011 0.000 0.429 49 G HA3 -0.526 3.428 3.960 -0.011 0.000 0.429 49 G C 0.729 175.599 174.900 -0.050 0.000 1.182 49 G CA 2.537 47.636 45.100 -0.002 0.000 0.911 49 G HN 0.613 nan 8.290 nan 0.000 0.631 50 K N -4.274 116.044 120.400 -0.136 0.000 3.077 50 K HA -0.168 4.146 4.320 -0.011 0.000 0.435 50 K C 0.159 176.369 176.600 -0.651 0.000 0.378 50 K CA 1.551 57.648 56.287 -0.317 0.000 1.925 50 K CB -1.352 31.048 32.500 -0.166 0.000 0.632 50 K HN 0.740 nan 8.250 nan 0.000 0.407 51 F N 0.714 120.615 119.950 -0.082 0.000 2.646 51 F HA 0.347 4.868 4.527 -0.011 0.000 0.336 51 F C -2.161 173.568 175.800 -0.118 0.000 1.437 51 F CA -1.556 56.385 58.000 -0.097 0.000 1.142 51 F CB 1.650 40.578 39.000 -0.119 0.000 1.530 51 F HN -0.056 nan 8.300 nan 0.000 0.591 52 P HA -0.123 nan 4.420 nan 0.000 0.218 52 P C 0.969 178.267 177.300 -0.003 0.000 1.149 52 P CA 1.403 64.498 63.100 -0.008 0.000 0.817 52 P CB 0.279 31.968 31.700 -0.019 0.000 0.785 53 N N -1.484 117.223 118.700 0.013 0.000 2.322 53 N HA 0.082 4.816 4.740 -0.011 0.000 0.194 53 N C 0.358 175.868 175.510 0.000 0.000 1.126 53 N CA 0.062 53.119 53.050 0.011 0.000 0.845 53 N CB 0.121 38.618 38.487 0.016 0.000 0.976 53 N HN 0.240 nan 8.380 nan 0.000 0.475 54 M N 1.817 121.400 119.600 -0.028 0.000 2.113 54 M HA 0.100 4.574 4.480 -0.011 0.000 0.352 54 M C 0.417 176.634 176.300 -0.138 0.000 1.170 54 M CA -0.196 55.057 55.300 -0.079 0.000 1.053 54 M CB 1.041 33.572 32.600 -0.116 0.000 1.601 54 M HN -0.035 nan 8.290 nan 0.000 0.459 55 S N 3.333 119.008 115.700 -0.042 0.000 2.655 55 S HA 0.170 4.634 4.470 -0.011 0.000 0.265 55 S C 0.780 175.452 174.600 0.120 0.000 1.240 55 S CA -0.726 57.514 58.200 0.066 0.000 0.986 55 S CB 1.387 64.639 63.200 0.086 0.000 0.985 55 S HN 0.675 nan 8.310 nan 0.000 0.562 56 V N 1.394 121.526 119.914 0.363 0.000 2.379 56 V HA 0.016 4.129 4.120 -0.011 0.000 0.245 56 V C 2.771 179.027 176.094 0.270 0.000 1.044 56 V CA 2.300 64.855 62.300 0.425 0.000 1.036 56 V CB -1.335 30.707 31.823 0.365 0.000 0.664 56 V HN 1.020 nan 8.190 nan 0.000 0.453 57 A N -0.677 122.260 122.820 0.194 0.000 1.940 57 A HA -0.225 4.088 4.320 -0.011 0.000 0.219 57 A C 2.319 179.968 177.584 0.108 0.000 1.176 57 A CA 2.639 54.765 52.037 0.148 0.000 0.631 57 A CB -1.128 17.909 19.000 0.063 0.000 0.814 57 A HN 0.559 nan 8.150 nan 0.000 0.446 58 T N -0.078 114.506 114.554 0.051 0.000 2.684 58 T HA -0.151 4.192 4.350 -0.011 0.000 0.267 58 T C 1.903 176.563 174.700 -0.066 0.000 1.036 58 T CA 1.734 63.823 62.100 -0.019 0.000 1.148 58 T CB -0.610 68.232 68.868 -0.044 0.000 0.863 58 T HN 0.201 nan 8.240 nan 0.000 0.436 59 V N 0.097 119.975 119.914 -0.059 0.000 2.255 59 V HA -0.225 3.888 4.120 -0.011 0.000 0.247 59 V C 2.032 178.032 176.094 -0.157 0.000 1.051 59 V CA 1.703 63.921 62.300 -0.136 0.000 1.018 59 V CB -0.882 30.879 31.823 -0.103 0.000 0.641 59 V HN 0.507 nan 8.190 nan 0.000 0.445 60 Y N 0.776 121.015 120.300 -0.101 0.000 2.465 60 Y HA -0.191 4.352 4.550 -0.013 0.000 0.289 60 Y C 2.488 178.317 175.900 -0.117 0.000 1.150 60 Y CA 1.331 59.382 58.100 -0.083 0.000 1.293 60 Y CB 0.020 38.486 38.460 0.011 0.000 0.977 60 Y HN 0.370 nan 8.280 nan 0.000 0.556 61 N N -0.639 118.071 118.700 0.017 0.000 2.349 61 N HA -0.115 4.618 4.740 -0.011 0.000 0.180 61 N C 1.317 176.704 175.510 -0.206 0.000 1.024 61 N CA 0.816 53.832 53.050 -0.057 0.000 0.869 61 N CB -0.536 37.924 38.487 -0.045 0.000 1.022 61 N HN 0.348 nan 8.380 nan 0.000 0.433 62 N N 1.489 119.993 118.700 -0.327 0.000 2.149 62 N HA -0.087 4.646 4.740 -0.011 0.000 0.188 62 N C 1.869 176.803 175.510 -0.959 0.000 1.019 62 N CA 0.667 53.332 53.050 -0.643 0.000 0.857 62 N CB -0.279 37.823 38.487 -0.643 0.000 0.997 62 N HN 0.239 nan 8.380 nan 0.000 0.426 63 L N 0.611 121.447 121.223 -0.645 0.000 2.083 63 L HA -0.098 4.235 4.340 -0.011 0.000 0.209 63 L C 2.556 179.267 176.870 -0.264 0.000 1.083 63 L CA 0.987 55.504 54.840 -0.538 0.000 0.752 63 L CB -0.211 41.337 42.059 -0.850 0.000 0.899 63 L HN 0.048 nan 8.230 nan 0.000 0.433 64 R N -0.790 119.611 120.500 -0.165 0.000 2.148 64 R HA -0.080 4.253 4.340 -0.011 0.000 0.223 64 R C 2.120 178.409 176.300 -0.018 0.000 1.088 64 R CA 0.569 56.668 56.100 -0.001 0.000 0.985 64 R CB -0.048 30.285 30.300 0.053 0.000 0.880 64 R HN 0.119 nan 8.270 nan 0.000 0.451 65 V N 0.145 119.987 119.914 -0.121 0.000 2.229 65 V HA -0.252 3.861 4.120 -0.011 0.000 0.243 65 V C 1.881 178.038 176.094 0.104 0.000 1.042 65 V CA 1.929 64.192 62.300 -0.061 0.000 1.000 65 V CB -0.564 31.152 31.823 -0.179 0.000 0.637 65 V HN 0.306 nan 8.190 nan 0.000 0.446 66 F N -0.276 119.665 119.950 -0.015 0.000 2.115 66 F HA -0.271 4.249 4.527 -0.011 0.000 0.300 66 F C 2.819 178.627 175.800 0.014 0.000 1.092 66 F CA 1.543 59.540 58.000 -0.005 0.000 1.245 66 F CB -0.379 38.608 39.000 -0.022 0.000 0.995 66 F HN 0.064 nan 8.300 nan 0.000 0.481 67 R N 1.306 121.935 120.500 0.214 0.000 2.082 67 R HA -0.202 4.132 4.340 -0.011 0.000 0.234 67 R C 1.919 178.286 176.300 0.111 0.000 1.136 67 R CA 2.122 58.320 56.100 0.163 0.000 0.935 67 R CB -0.648 29.759 30.300 0.180 0.000 0.842 67 R HN 0.345 nan 8.270 nan 0.000 0.430 68 E N 0.186 120.444 120.200 0.096 0.000 2.160 68 E HA -0.129 4.214 4.350 -0.011 0.000 0.195 68 E C 1.119 177.754 176.600 0.058 0.000 0.991 68 E CA 1.588 58.028 56.400 0.066 0.000 0.810 68 E CB -0.031 29.702 29.700 0.055 0.000 0.742 68 E HN 0.402 nan 8.360 nan 0.000 0.466 69 S N -0.567 115.181 115.700 0.080 0.000 2.582 69 S HA 0.315 4.778 4.470 -0.011 0.000 0.249 69 S C 1.075 175.694 174.600 0.032 0.000 1.072 69 S CA -0.044 58.190 58.200 0.057 0.000 1.115 69 S CB 0.384 63.629 63.200 0.075 0.000 0.790 69 S HN 0.305 nan 8.310 nan 0.000 0.459 70 G N 1.240 110.054 108.800 0.023 0.000 2.361 70 G HA2 -0.245 3.708 3.960 -0.011 0.000 0.294 70 G HA3 -0.245 3.708 3.960 -0.011 0.000 0.294 70 G C 0.399 175.269 174.900 -0.051 0.000 1.004 70 G CA 0.748 45.839 45.100 -0.016 0.000 0.870 70 G HN 0.620 nan 8.290 nan 0.000 0.510 71 L N -1.327 119.883 121.223 -0.022 0.000 2.640 71 L HA 0.487 4.821 4.340 -0.011 0.000 0.230 71 L C 0.719 177.547 176.870 -0.071 0.000 1.123 71 L CA 0.205 54.997 54.840 -0.081 0.000 0.900 71 L CB 0.661 42.665 42.059 -0.091 0.000 1.146 71 L HN 0.255 nan 8.230 nan 0.000 0.484 72 V N -0.087 119.832 119.914 0.007 0.000 3.098 72 V HA 0.311 4.425 4.120 -0.011 0.000 0.294 72 V C -1.382 174.772 176.094 0.099 0.000 1.351 72 V CA -0.900 61.442 62.300 0.071 0.000 0.999 72 V CB 2.759 34.707 31.823 0.208 0.000 1.104 72 V HN -0.054 nan 8.190 nan 0.000 0.438 73 K N 3.324 123.784 120.400 0.101 0.000 2.164 73 K HA 0.470 4.783 4.320 -0.011 0.000 0.258 73 K C -0.669 176.031 176.600 0.168 0.000 0.951 73 K CA -0.511 55.841 56.287 0.109 0.000 0.844 73 K CB 2.208 34.743 32.500 0.059 0.000 1.099 73 K HN 0.799 nan 8.250 nan 0.000 0.435 74 E N 4.027 124.302 120.200 0.125 0.000 2.046 74 E HA 0.133 4.476 4.350 -0.011 0.000 0.279 74 E C -0.614 175.931 176.600 -0.092 0.000 0.989 74 E CA -0.410 55.964 56.400 -0.043 0.000 0.798 74 E CB 0.408 30.121 29.700 0.022 0.000 1.086 74 E HN 0.398 nan 8.360 nan 0.000 0.399 75 L N 5.398 126.529 121.223 -0.153 0.000 2.505 75 L HA 0.023 4.357 4.340 -0.011 0.000 0.279 75 L C 1.743 178.559 176.870 -0.089 0.000 1.211 75 L CA -0.106 54.695 54.840 -0.066 0.000 1.059 75 L CB -0.031 41.995 42.059 -0.056 0.000 1.340 75 L HN 0.661 nan 8.230 nan 0.000 0.447 76 T N 1.830 116.377 114.554 -0.012 0.000 2.881 76 T HA -0.218 4.126 4.350 -0.011 0.000 0.270 76 T C 0.681 175.411 174.700 0.050 0.000 1.068 76 T CA 0.824 62.930 62.100 0.010 0.000 1.131 76 T CB -0.155 68.749 68.868 0.060 0.000 0.871 76 T HN 0.376 nan 8.240 nan 0.000 0.479 77 Y N 1.129 121.417 120.300 -0.021 0.000 2.537 77 Y HA 0.474 5.013 4.550 -0.018 0.000 0.339 77 Y C 0.798 176.690 175.900 -0.014 0.000 1.066 77 Y CA 0.626 58.725 58.100 -0.002 0.000 1.357 77 Y CB 0.128 38.603 38.460 0.025 0.000 1.175 77 Y HN 0.284 nan 8.280 nan 0.000 0.525 78 G N 3.242 111.837 108.800 -0.341 0.000 2.726 78 G HA2 0.235 4.188 3.960 -0.011 0.000 0.198 78 G HA3 0.235 4.188 3.960 -0.011 0.000 0.198 78 G C -0.339 174.351 174.900 -0.350 0.000 1.195 78 G CA 0.103 44.844 45.100 -0.598 0.000 0.951 78 G HN 0.543 nan 8.290 nan 0.000 0.532 79 D N -0.842 119.342 120.400 -0.361 0.000 4.304 79 D HA -0.292 4.342 4.640 -0.011 0.000 0.242 79 D C 1.867 178.101 176.300 -0.109 0.000 0.625 79 D CA 4.170 58.053 54.000 -0.195 0.000 0.997 79 D CB -1.266 39.426 40.800 -0.180 0.000 0.459 79 D HN 1.228 nan 8.370 nan 0.000 0.378 80 A N -0.271 122.500 122.820 -0.083 0.000 2.250 80 A HA 0.410 4.723 4.320 -0.011 0.000 0.222 80 A C 1.260 178.843 177.584 -0.003 0.000 1.768 80 A CA 1.506 53.521 52.037 -0.036 0.000 0.660 80 A CB -0.949 18.037 19.000 -0.024 0.000 1.318 80 A HN 0.826 nan 8.150 nan 0.000 0.527 81 S N 0.070 115.776 115.700 0.011 0.000 2.601 81 S HA 0.478 4.942 4.470 -0.011 0.000 0.271 81 S C -0.113 174.499 174.600 0.020 0.000 1.305 81 S CA -0.035 58.203 58.200 0.064 0.000 1.022 81 S CB 0.544 63.782 63.200 0.064 0.000 0.940 81 S HN 0.533 nan 8.310 nan 0.000 0.525 82 S N 2.786 118.509 115.700 0.038 0.000 2.509 82 S HA 0.565 5.028 4.470 -0.011 0.000 0.297 82 S C -0.345 174.066 174.600 -0.314 0.000 1.118 82 S CA -0.949 57.156 58.200 -0.158 0.000 1.074 82 S CB 1.146 64.223 63.200 -0.205 0.000 1.038 82 S HN 0.762 nan 8.310 nan 0.000 0.498 83 R N 0.651 120.930 120.500 -0.369 0.000 2.598 83 R HA 0.649 4.983 4.340 -0.011 0.000 0.279 83 R C -1.371 174.625 176.300 -0.508 0.000 0.984 83 R CA -0.454 55.488 56.100 -0.263 0.000 0.999 83 R CB 0.928 31.192 30.300 -0.061 0.000 1.114 83 R HN 0.546 nan 8.270 nan 0.000 0.493 84 F N -0.044 119.949 119.950 0.072 0.000 2.556 84 F HA 0.262 4.784 4.527 -0.008 0.000 0.314 84 F C -0.333 175.498 175.800 0.052 0.000 1.106 84 F CA -0.864 57.176 58.000 0.066 0.000 0.911 84 F CB 2.123 41.150 39.000 0.045 0.000 1.190 84 F HN 0.329 nan 8.300 nan 0.000 0.448 85 D N 2.400 122.924 120.400 0.207 0.000 2.549 85 D HA 0.204 4.838 4.640 -0.011 0.000 0.251 85 D C -1.177 175.153 176.300 0.051 0.000 1.153 85 D CA -0.525 53.500 54.000 0.042 0.000 0.861 85 D CB 1.000 41.837 40.800 0.062 0.000 1.207 85 D HN 0.284 nan 8.370 nan 0.000 0.543 86 F N 5.815 125.693 119.950 -0.120 0.000 2.518 86 F HA 0.186 4.706 4.527 -0.012 0.000 0.375 86 F C 0.249 175.943 175.800 -0.176 0.000 1.097 86 F CA -0.627 57.295 58.000 -0.130 0.000 1.108 86 F CB 0.117 39.025 39.000 -0.154 0.000 1.078 86 F HN 0.164 nan 8.300 nan 0.000 0.564 87 V N 4.555 124.085 119.914 -0.641 0.000 2.673 87 V HA 0.334 4.448 4.120 -0.011 0.000 0.303 87 V C 0.326 175.958 176.094 -0.770 0.000 1.046 87 V CA 0.623 62.569 62.300 -0.591 0.000 1.126 87 V CB 0.613 32.210 31.823 -0.378 0.000 0.934 87 V HN 1.019 nan 8.190 nan 0.000 0.487 88 T N 2.376 116.605 114.554 -0.543 0.000 2.310 88 T HA 0.450 4.793 4.350 -0.011 0.000 0.157 88 T C 0.189 174.728 174.700 -0.268 0.000 0.772 88 T CA 0.530 62.391 62.100 -0.399 0.000 0.860 88 T CB 1.034 69.720 68.868 -0.303 0.000 2.770 88 T HN 0.954 nan 8.240 nan 0.000 0.373 89 S N 0.827 116.414 115.700 -0.189 0.000 2.584 89 S HA 0.549 5.012 4.470 -0.011 0.000 0.280 89 S C -2.106 172.561 174.600 0.112 0.000 1.162 89 S CA -0.362 57.791 58.200 -0.080 0.000 0.951 89 S CB 1.479 64.644 63.200 -0.058 0.000 1.108 89 S HN 0.792 nan 8.310 nan 0.000 0.464 90 D N 1.938 122.397 120.400 0.098 0.000 4.407 90 D HA 0.197 4.831 4.640 -0.011 0.000 0.224 90 D C -1.121 175.040 176.300 -0.232 0.000 1.474 90 D CA 0.122 54.076 54.000 -0.077 0.000 0.954 90 D CB -0.160 40.590 40.800 -0.083 0.000 1.323 90 D HN 0.559 nan 8.370 nan 0.000 0.911 91 H N -0.405 118.280 119.070 -0.641 0.000 3.057 91 H HA 0.397 4.946 4.556 -0.011 0.000 0.308 91 H C -2.194 172.559 175.328 -0.958 0.000 1.276 91 H CA -0.293 55.355 56.048 -0.666 0.000 1.325 91 H CB 0.510 29.994 29.762 -0.464 0.000 1.963 91 H HN 0.041 nan 8.280 nan 0.000 0.524 92 Y N 2.097 121.655 120.300 -1.236 0.000 2.512 92 Y HA 0.442 4.986 4.550 -0.011 0.000 0.348 92 Y C -0.403 174.871 175.900 -1.044 0.000 0.990 92 Y CA -0.796 56.603 58.100 -1.169 0.000 1.033 92 Y CB 2.251 39.733 38.460 -1.630 0.000 1.259 92 Y HN 0.629 nan 8.280 nan 0.000 0.461 93 H N 1.118 120.174 119.070 -0.024 0.000 2.547 93 H HA 0.715 5.265 4.556 -0.010 0.000 0.342 93 H C -1.054 174.400 175.328 0.209 0.000 1.048 93 H CA -0.898 55.194 56.048 0.073 0.000 1.204 93 H CB 1.568 31.321 29.762 -0.015 0.000 1.493 93 H HN 0.692 nan 8.280 nan 0.000 0.511 94 A N 4.880 127.868 122.820 0.280 0.000 2.304 94 A HA 0.543 4.857 4.320 -0.011 0.000 0.314 94 A C -0.610 176.954 177.584 -0.034 0.000 1.187 94 A CA -0.590 51.449 52.037 0.003 0.000 0.810 94 A CB 0.247 19.171 19.000 -0.127 0.000 1.183 94 A HN 0.659 nan 8.150 nan 0.000 0.487 95 I N 1.092 121.609 120.570 -0.089 0.000 2.493 95 I HA 0.358 4.522 4.170 -0.011 0.000 0.298 95 I C -0.025 176.120 176.117 0.047 0.000 0.998 95 I CA -0.744 60.548 61.300 -0.013 0.000 1.137 95 I CB 1.804 39.830 38.000 0.044 0.000 1.310 95 I HN 0.567 nan 8.210 nan 0.000 0.445 96 C N 4.669 123.994 119.300 0.041 0.000 2.394 96 C HA 0.126 4.580 4.460 -0.011 0.000 0.362 96 C C 1.662 176.695 174.990 0.071 0.000 1.268 96 C CA -0.118 58.928 59.018 0.046 0.000 1.828 96 C CB -0.256 27.497 27.740 0.023 0.000 2.442 96 C HN 0.960 nan 8.230 nan 0.000 0.549 97 E N 2.591 122.835 120.200 0.073 0.000 2.338 97 E HA -0.135 4.208 4.350 -0.011 0.000 0.197 97 E C 1.512 178.131 176.600 0.033 0.000 1.007 97 E CA 1.111 57.546 56.400 0.058 0.000 0.849 97 E CB 0.225 29.947 29.700 0.036 0.000 0.774 97 E HN 0.820 nan 8.360 nan 0.000 0.506 98 N N -1.060 117.656 118.700 0.027 0.000 2.414 98 N HA -0.068 4.666 4.740 -0.011 0.000 0.189 98 N C 1.726 177.247 175.510 0.019 0.000 1.039 98 N CA 1.394 54.455 53.050 0.018 0.000 0.889 98 N CB 0.034 38.529 38.487 0.013 0.000 1.085 98 N HN 0.267 nan 8.380 nan 0.000 0.442 99 C N -2.149 117.163 119.300 0.020 0.000 2.865 99 C HA 0.665 5.118 4.460 -0.011 0.000 0.280 99 C C 1.555 176.557 174.990 0.020 0.000 1.255 99 C CA 0.196 59.225 59.018 0.019 0.000 1.705 99 C CB -0.269 27.481 27.740 0.018 0.000 2.080 99 C HN 0.527 nan 8.230 nan 0.000 0.591 100 G N 1.281 110.095 108.800 0.024 0.000 2.141 100 G HA2 -0.254 3.700 3.960 -0.011 0.000 0.242 100 G HA3 -0.254 3.700 3.960 -0.011 0.000 0.242 100 G C 0.064 174.962 174.900 -0.004 0.000 0.982 100 G CA 0.412 45.526 45.100 0.023 0.000 0.662 100 G HN 0.899 nan 8.290 nan 0.000 0.527 101 K N 0.003 120.400 120.400 -0.005 0.000 2.380 101 K HA 0.406 4.719 4.320 -0.011 0.000 0.267 101 K C 0.932 177.494 176.600 -0.063 0.000 0.990 101 K CA 0.240 56.512 56.287 -0.024 0.000 0.946 101 K CB 0.064 32.563 32.500 -0.001 0.000 0.937 101 K HN 0.184 nan 8.250 nan 0.000 0.491 102 I N 3.379 123.873 120.570 -0.126 0.000 4.160 102 I HA 0.015 4.179 4.170 -0.011 0.000 0.325 102 I C 0.904 176.958 176.117 -0.106 0.000 1.455 102 I CA -0.223 60.945 61.300 -0.220 0.000 1.142 102 I CB 0.312 37.953 38.000 -0.597 0.000 1.262 102 I HN 0.526 nan 8.210 nan 0.000 0.483 103 V N 0.170 120.080 119.914 -0.006 0.000 0.732 103 V HA -0.477 3.636 4.120 -0.011 0.000 0.093 103 V C 0.344 176.531 176.094 0.156 0.000 0.993 103 V CA 2.214 64.565 62.300 0.085 0.000 3.114 103 V CB -1.271 30.601 31.823 0.083 0.000 0.354 103 V HN 0.730 nan 8.190 nan 0.000 0.282 104 D N -2.375 118.124 120.400 0.166 0.000 9.639 104 D HA -0.037 4.597 4.640 -0.011 0.000 0.269 104 D C -0.442 175.909 176.300 0.084 0.000 2.691 104 D CA 0.763 54.784 54.000 0.034 0.000 2.599 104 D CB -1.056 39.780 40.800 0.060 0.000 0.991 104 D HN 0.579 nan 8.370 nan 0.000 0.701 105 F N 0.306 120.150 119.950 -0.176 0.000 2.463 105 F HA 0.379 4.900 4.527 -0.011 0.000 0.271 105 F C 0.538 176.382 175.800 0.074 0.000 0.888 105 F CA 0.289 58.270 58.000 -0.032 0.000 1.149 105 F CB 0.333 39.335 39.000 0.004 0.000 1.071 105 F HN 0.378 nan 8.300 nan 0.000 0.802 106 H N 0.494 119.374 119.070 -0.317 0.000 4.522 106 H HA -0.157 4.393 4.556 -0.010 0.000 0.316 106 H C -2.099 173.385 175.328 0.260 0.000 0.716 106 H CA 0.328 56.365 56.048 -0.017 0.000 0.879 106 H CB -1.740 28.042 29.762 0.034 0.000 1.115 106 H HN 0.644 nan 8.280 nan 0.000 0.329 107 Y N 5.152 125.647 120.300 0.324 0.000 2.541 107 Y HA 0.334 4.878 4.550 -0.009 0.000 0.350 107 Y C -2.566 173.477 175.900 0.237 0.000 1.075 107 Y CA -1.685 56.570 58.100 0.259 0.000 1.302 107 Y CB 1.109 39.684 38.460 0.193 0.000 1.094 107 Y HN 0.228 nan 8.280 nan 0.000 0.579 108 P HA 0.635 nan 4.420 nan 0.000 0.293 108 P C -0.220 176.862 177.300 -0.363 0.000 1.313 108 P CA 0.092 63.104 63.100 -0.147 0.000 0.787 108 P CB 1.798 33.446 31.700 -0.087 0.000 0.910 109 G N 0.840 109.505 108.800 -0.224 0.000 2.606 109 G HA2 0.515 4.468 3.960 -0.011 0.000 0.300 109 G HA3 0.515 4.468 3.960 -0.011 0.000 0.300 109 G C -1.008 173.923 174.900 0.051 0.000 1.360 109 G CA -0.512 44.588 45.100 -0.000 0.000 0.783 109 G HN 0.502 nan 8.290 nan 0.000 0.484 110 L N -1.424 119.846 121.223 0.079 0.000 2.230 110 L HA 0.258 4.591 4.340 -0.011 0.000 0.164 110 L C -0.690 176.149 176.870 -0.052 0.000 1.237 110 L CA 0.385 55.292 54.840 0.111 0.000 1.030 110 L CB 0.345 42.479 42.059 0.124 0.000 2.103 110 L HN 0.786 nan 8.230 nan 0.000 0.490 111 D N 1.979 122.328 120.400 -0.085 0.000 4.867 111 D HA -0.223 4.410 4.640 -0.011 0.000 0.238 111 D C 0.309 176.618 176.300 0.016 0.000 1.114 111 D CA 1.226 55.222 54.000 -0.006 0.000 1.283 111 D CB -0.654 40.166 40.800 0.034 0.000 0.739 111 D HN 0.452 nan 8.370 nan 0.000 0.371 112 E N -0.015 120.191 120.200 0.009 0.000 3.606 112 E HA -0.316 4.027 4.350 -0.011 0.000 0.354 112 E C -0.204 176.393 176.600 -0.005 0.000 1.569 112 E CA 1.627 58.027 56.400 -0.001 0.000 1.986 112 E CB -0.550 29.147 29.700 -0.005 0.000 1.813 112 E HN 0.767 nan 8.360 nan 0.000 0.435 113 V N 1.759 121.662 119.914 -0.018 0.000 2.655 113 V HA -0.058 4.056 4.120 -0.011 0.000 0.300 113 V C 1.222 177.273 176.094 -0.072 0.000 1.044 113 V CA 1.342 63.628 62.300 -0.023 0.000 1.095 113 V CB 0.539 32.343 31.823 -0.030 0.000 0.952 113 V HN 0.679 nan 8.190 nan 0.000 0.485 114 E N 2.744 122.923 120.200 -0.035 0.000 2.330 114 E HA -0.420 3.924 4.350 -0.011 0.000 0.239 114 E C 1.874 178.503 176.600 0.049 0.000 1.097 114 E CA 2.652 59.080 56.400 0.046 0.000 1.031 114 E CB -0.175 29.591 29.700 0.111 0.000 0.885 114 E HN 0.875 nan 8.360 nan 0.000 0.479 115 Q N -0.121 119.705 119.800 0.043 0.000 2.061 115 Q HA -0.190 4.144 4.340 -0.011 0.000 0.204 115 Q C 2.341 178.377 176.000 0.060 0.000 0.984 115 Q CA 1.593 57.427 55.803 0.051 0.000 0.846 115 Q CB -0.238 28.522 28.738 0.036 0.000 0.902 115 Q HN 0.279 nan 8.270 nan 0.000 0.421 116 L N 0.557 121.802 121.223 0.036 0.000 1.989 116 L HA -0.173 4.160 4.340 -0.011 0.000 0.211 116 L C 2.149 179.063 176.870 0.074 0.000 1.071 116 L CA 2.336 57.204 54.840 0.046 0.000 0.749 116 L CB -1.023 41.043 42.059 0.013 0.000 0.890 116 L HN 0.160 nan 8.230 nan 0.000 0.431 117 A N -0.110 122.727 122.820 0.027 0.000 1.892 117 A HA -0.205 4.109 4.320 -0.011 0.000 0.218 117 A C 2.513 180.105 177.584 0.014 0.000 1.188 117 A CA 2.442 54.472 52.037 -0.012 0.000 0.631 117 A CB -1.487 17.482 19.000 -0.052 0.000 0.822 117 A HN 0.699 nan 8.150 nan 0.000 0.447 118 A N -1.241 121.620 122.820 0.068 0.000 1.958 118 A HA -0.309 4.005 4.320 -0.011 0.000 0.221 118 A C 2.156 179.807 177.584 0.111 0.000 1.178 118 A CA 2.131 54.237 52.037 0.114 0.000 0.642 118 A CB -0.948 18.123 19.000 0.119 0.000 0.816 118 A HN 0.829 nan 8.150 nan 0.000 0.453 119 H N -0.035 119.053 119.070 0.029 0.000 2.343 119 H HA -0.041 4.508 4.556 -0.011 0.000 0.303 119 H C 1.942 177.279 175.328 0.014 0.000 1.068 119 H CA 2.190 58.252 56.048 0.024 0.000 1.359 119 H CB -0.104 29.667 29.762 0.014 0.000 1.402 119 H HN 0.392 nan 8.280 nan 0.000 0.515 120 V N 0.171 120.087 119.914 0.003 0.000 3.380 120 V HA 0.012 4.125 4.120 -0.011 0.000 0.268 120 V C 1.916 177.948 176.094 -0.104 0.000 1.168 120 V CA 1.576 63.843 62.300 -0.054 0.000 1.156 120 V CB -0.553 31.293 31.823 0.038 0.000 0.785 120 V HN 0.601 nan 8.190 nan 0.000 0.487 121 T N -4.251 110.242 114.554 -0.102 0.000 2.986 121 T HA 0.401 4.744 4.350 -0.011 0.000 0.264 121 T C 1.447 176.202 174.700 0.092 0.000 0.964 121 T CA 0.717 62.747 62.100 -0.117 0.000 0.895 121 T CB 0.275 68.882 68.868 -0.434 0.000 1.163 121 T HN 1.663 nan 8.240 nan 0.000 0.517 122 G N 1.706 110.562 108.800 0.093 0.000 2.351 122 G HA2 -0.152 3.802 3.960 -0.011 0.000 0.297 122 G HA3 -0.152 3.802 3.960 -0.011 0.000 0.297 122 G C -0.460 174.651 174.900 0.352 0.000 1.054 122 G CA -0.245 44.948 45.100 0.155 0.000 1.123 122 G HN 0.475 nan 8.290 nan 0.000 0.512 123 F N -0.541 119.407 119.950 -0.003 0.000 2.508 123 F HA 0.543 5.063 4.527 -0.011 0.000 0.325 123 F C 0.718 176.530 175.800 0.021 0.000 1.090 123 F CA -1.903 56.103 58.000 0.010 0.000 0.945 123 F CB 1.958 40.966 39.000 0.013 0.000 1.156 123 F HN 0.071 nan 8.300 nan 0.000 0.463 124 K N 3.516 123.953 120.400 0.062 0.000 2.127 124 K HA 0.345 4.659 4.320 -0.011 0.000 0.261 124 K C -1.095 175.568 176.600 0.105 0.000 1.129 124 K CA -0.118 56.204 56.287 0.059 0.000 0.993 124 K CB -0.031 32.469 32.500 -0.001 0.000 1.410 124 K HN 0.451 nan 8.250 nan 0.000 0.380 125 V N 3.687 123.692 119.914 0.152 0.000 2.425 125 V HA -0.081 4.032 4.120 -0.011 0.000 0.276 125 V C 1.511 177.695 176.094 0.149 0.000 1.017 125 V CA 0.265 62.666 62.300 0.168 0.000 1.062 125 V CB 0.651 32.567 31.823 0.154 0.000 0.997 125 V HN 0.838 nan 8.190 nan 0.000 0.476 126 S N 4.343 120.148 115.700 0.175 0.000 2.329 126 S HA -0.038 4.425 4.470 -0.011 0.000 0.215 126 S C 0.699 175.470 174.600 0.286 0.000 1.031 126 S CA 1.296 59.625 58.200 0.216 0.000 0.985 126 S CB -0.005 63.367 63.200 0.287 0.000 0.917 126 S HN 1.016 nan 8.310 nan 0.000 0.441 127 H N -0.738 118.383 119.070 0.084 0.000 2.902 127 H HA 0.403 4.952 4.556 -0.011 0.000 0.297 127 H C -1.097 174.308 175.328 0.129 0.000 1.406 127 H CA -0.554 55.538 56.048 0.073 0.000 1.134 127 H CB 0.232 29.988 29.762 -0.011 0.000 1.833 127 H HN 0.585 nan 8.280 nan 0.000 0.527 128 H N 0.166 119.182 119.070 -0.091 0.000 2.865 128 H HA 0.656 5.205 4.556 -0.012 0.000 0.372 128 H C -1.048 174.262 175.328 -0.030 0.000 1.173 128 H CA -1.002 54.972 56.048 -0.123 0.000 1.147 128 H CB 2.867 32.635 29.762 0.010 0.000 1.805 128 H HN 0.641 nan 8.280 nan 0.000 0.553 129 R N 1.986 122.519 120.500 0.055 0.000 2.561 129 R HA 0.479 4.813 4.340 -0.011 0.000 0.297 129 R C -1.786 174.636 176.300 0.203 0.000 0.969 129 R CA -0.933 55.221 56.100 0.090 0.000 0.879 129 R CB 1.823 32.152 30.300 0.048 0.000 1.178 129 R HN 0.762 nan 8.270 nan 0.000 0.445 130 L N 2.874 124.255 121.223 0.263 0.000 2.439 130 L HA 0.499 4.832 4.340 -0.011 0.000 0.270 130 L C -1.332 175.605 176.870 0.111 0.000 0.972 130 L CA -0.350 54.596 54.840 0.177 0.000 0.836 130 L CB 2.047 44.197 42.059 0.152 0.000 1.255 130 L HN 0.645 nan 8.230 nan 0.000 0.404 131 E N 3.971 124.153 120.200 -0.029 0.000 2.221 131 E HA 0.633 4.977 4.350 -0.011 0.000 0.268 131 E C -1.321 175.039 176.600 -0.400 0.000 0.933 131 E CA -0.480 55.791 56.400 -0.214 0.000 0.809 131 E CB 2.802 32.242 29.700 -0.433 0.000 1.190 131 E HN 0.508 nan 8.360 nan 0.000 0.406 132 I N 2.508 122.805 120.570 -0.454 0.000 2.436 132 I HA 0.303 4.466 4.170 -0.011 0.000 0.289 132 I C -1.309 174.493 176.117 -0.525 0.000 1.010 132 I CA -0.435 60.602 61.300 -0.437 0.000 1.098 132 I CB 0.826 38.594 38.000 -0.387 0.000 1.266 132 I HN 0.451 nan 8.210 nan 0.000 0.434 133 Y N 4.321 124.579 120.300 -0.071 0.000 2.409 133 Y HA 0.856 5.408 4.550 0.002 0.000 0.339 133 Y C 0.714 176.574 175.900 -0.066 0.000 1.033 133 Y CA -0.525 57.543 58.100 -0.054 0.000 1.094 133 Y CB 1.920 40.356 38.460 -0.040 0.000 1.210 133 Y HN 0.622 nan 8.280 nan 0.000 0.456 134 G N 0.378 109.234 108.800 0.093 0.000 2.588 134 G HA2 0.587 4.540 3.960 -0.011 0.000 0.281 134 G HA3 0.587 4.540 3.960 -0.011 0.000 0.281 134 G C -1.953 172.965 174.900 0.029 0.000 1.223 134 G CA -0.679 44.440 45.100 0.031 0.000 0.871 134 G HN 0.445 nan 8.290 nan 0.000 0.492 135 V N -0.408 119.509 119.914 0.006 0.000 2.962 135 V HA 0.436 4.550 4.120 -0.011 0.000 0.313 135 V C 0.654 176.746 176.094 -0.002 0.000 1.099 135 V CA -0.815 61.488 62.300 0.007 0.000 0.971 135 V CB 1.376 33.202 31.823 0.004 0.000 1.028 135 V HN 1.096 nan 8.190 nan 0.000 0.430 136 C N 2.045 121.346 119.300 0.002 0.000 2.960 136 C HA -0.015 4.438 4.460 -0.011 0.000 0.362 136 C C 1.901 176.890 174.990 -0.002 0.000 1.296 136 C CA 0.501 59.520 59.018 0.001 0.000 1.914 136 C CB -0.521 27.222 27.740 0.006 0.000 2.501 136 C HN 1.064 nan 8.230 nan 0.000 0.736 137 Q N -0.306 119.494 119.800 -0.001 0.000 2.281 137 Q HA -0.290 4.044 4.340 -0.011 0.000 0.148 137 Q C 0.938 176.942 176.000 0.006 0.000 1.069 137 Q CA 2.342 58.148 55.803 0.004 0.000 1.297 137 Q CB -1.092 27.650 28.738 0.007 0.000 1.268 137 Q HN 1.005 nan 8.270 nan 0.000 0.952 138 E N -2.654 117.549 120.200 0.005 0.000 3.834 138 E HA -0.136 4.207 4.350 -0.011 0.000 0.323 138 E C -0.293 176.311 176.600 0.006 0.000 0.535 138 E CA 0.844 57.247 56.400 0.004 0.000 2.102 138 E CB -1.150 28.552 29.700 0.004 0.000 1.810 138 E HN 0.431 nan 8.360 nan 0.000 0.579 139 C N 0.806 120.111 119.300 0.008 0.000 2.534 139 C HA 0.875 5.329 4.460 -0.011 0.000 0.398 139 C C 1.213 176.210 174.990 0.012 0.000 1.609 139 C CA 0.770 59.794 59.018 0.010 0.000 1.916 139 C CB 0.407 28.155 27.740 0.012 0.000 1.954 139 C HN 0.961 nan 8.230 nan 0.000 0.508 140 S N 0.000 115.708 115.700 0.014 0.000 2.498 140 S HA 0.000 4.463 4.470 -0.011 0.000 0.327 140 S CA 0.000 58.210 58.200 0.017 0.000 1.107 140 S CB 0.000 63.210 63.200 0.017 0.000 0.593 140 S HN 0.000 nan 8.310 nan 0.000 0.517