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 1irj_1_B DATA FIRST_RESID 3 DATA SEQUENCE CKMSQLERNI ETIINTFHQY SVKLGHPDTL NQGEFKELVR KDLQNFLKKE DATA SEQUENCE NKNEKVIEHI MEDLDTNADK QLSFEEFIML MARL 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 3 C HA 0.000 nan 4.460 nan 0.000 0.325 3 C C 0.000 174.995 174.990 0.009 0.000 1.270 3 C CA 0.000 59.023 59.018 0.008 0.000 1.963 3 C CB 0.000 27.745 27.740 0.008 0.000 2.134 4 K N 3.824 124.230 120.400 0.010 0.000 2.724 4 K HA 0.413 4.733 4.320 0.001 0.000 0.198 4 K C 0.086 176.693 176.600 0.012 0.000 1.099 4 K CA -0.351 55.943 56.287 0.010 0.000 1.025 4 K CB 0.221 32.726 32.500 0.009 0.000 1.509 4 K HN 0.820 nan 8.250 nan 0.000 0.564 5 M N 2.276 121.884 119.600 0.014 0.000 2.240 5 M HA -0.088 4.393 4.480 0.001 0.000 0.346 5 M C 0.754 177.065 176.300 0.018 0.000 1.236 5 M CA 0.523 55.833 55.300 0.017 0.000 0.986 5 M CB 0.444 33.056 32.600 0.019 0.000 1.786 5 M HN 0.493 nan 8.290 nan 0.000 0.457 6 S N 2.001 117.712 115.700 0.019 0.000 2.608 6 S HA 0.029 4.499 4.470 0.001 0.000 0.261 6 S C 0.743 175.356 174.600 0.022 0.000 1.314 6 S CA -0.609 57.602 58.200 0.019 0.000 0.992 6 S CB 1.063 64.274 63.200 0.019 0.000 0.935 6 S HN 0.859 nan 8.310 nan 0.000 0.564 7 Q N -0.675 119.138 119.800 0.022 0.000 2.170 7 Q HA -0.129 4.211 4.340 0.001 0.000 0.203 7 Q C 1.807 177.825 176.000 0.031 0.000 0.976 7 Q CA 1.162 56.981 55.803 0.025 0.000 0.858 7 Q CB -0.261 28.491 28.738 0.024 0.000 0.907 7 Q HN 0.766 nan 8.270 nan 0.000 0.433 8 L N 1.040 122.281 121.223 0.030 0.000 2.027 8 L HA -0.123 4.217 4.340 0.001 0.000 0.206 8 L C 1.762 178.656 176.870 0.040 0.000 1.074 8 L CA 1.915 56.775 54.840 0.034 0.000 0.745 8 L CB -0.329 41.747 42.059 0.029 0.000 0.898 8 L HN 0.194 nan 8.230 nan 0.000 0.433 9 E N -0.950 119.272 120.200 0.036 0.000 2.110 9 E HA -0.194 4.156 4.350 0.001 0.000 0.193 9 E C 2.187 178.813 176.600 0.043 0.000 0.988 9 E CA 0.748 57.171 56.400 0.038 0.000 0.804 9 E CB -0.076 29.643 29.700 0.031 0.000 0.745 9 E HN 0.370 nan 8.360 nan 0.000 0.458 10 R N 0.779 121.302 120.500 0.039 0.000 2.075 10 R HA -0.071 4.270 4.340 0.001 0.000 0.232 10 R C 1.845 178.176 176.300 0.052 0.000 1.126 10 R CA 1.187 57.311 56.100 0.040 0.000 0.963 10 R CB -0.853 29.467 30.300 0.034 0.000 0.858 10 R HN 0.326 nan 8.270 nan 0.000 0.435 11 N N 0.529 119.261 118.700 0.054 0.000 2.069 11 N HA -0.133 4.607 4.740 0.001 0.000 0.191 11 N C 1.999 177.563 175.510 0.089 0.000 1.031 11 N CA 1.209 54.299 53.050 0.067 0.000 0.852 11 N CB -0.212 38.313 38.487 0.063 0.000 1.018 11 N HN 0.134 nan 8.380 nan 0.000 0.423 12 I N 1.161 121.783 120.570 0.087 0.000 2.226 12 I HA -0.257 3.913 4.170 0.001 0.000 0.245 12 I C 2.628 178.813 176.117 0.113 0.000 1.100 12 I CA 1.112 62.480 61.300 0.114 0.000 1.374 12 I CB -0.295 37.764 38.000 0.097 0.000 1.057 12 I HN 0.281 nan 8.210 nan 0.000 0.413 13 E N 0.756 121.004 120.200 0.079 0.000 2.058 13 E HA -0.238 4.113 4.350 0.001 0.000 0.194 13 E C 2.059 178.708 176.600 0.080 0.000 0.997 13 E CA 2.016 58.455 56.400 0.065 0.000 0.801 13 E CB 0.014 29.744 29.700 0.049 0.000 0.746 13 E HN 0.377 nan 8.360 nan 0.000 0.450 14 T N 1.200 115.806 114.554 0.088 0.000 2.746 14 T HA -0.108 4.242 4.350 0.001 0.000 0.267 14 T C 1.863 176.650 174.700 0.145 0.000 1.039 14 T CA 1.310 63.469 62.100 0.098 0.000 1.142 14 T CB -0.130 68.789 68.868 0.085 0.000 0.866 14 T HN 0.219 nan 8.240 nan 0.000 0.444 15 I N 0.236 120.918 120.570 0.186 0.000 2.439 15 I HA -0.061 4.110 4.170 0.001 0.000 0.251 15 I C 2.116 178.434 176.117 0.334 0.000 1.139 15 I CA 1.094 62.571 61.300 0.296 0.000 1.438 15 I CB -0.306 37.885 38.000 0.318 0.000 1.085 15 I HN 0.239 nan 8.210 nan 0.000 0.427 16 I N 0.792 121.463 120.570 0.169 0.000 2.286 16 I HA -0.242 3.928 4.170 0.001 0.000 0.245 16 I C 2.156 178.272 176.117 -0.001 0.000 1.104 16 I CA 1.098 62.324 61.300 -0.123 0.000 1.397 16 I CB -0.422 37.453 38.000 -0.209 0.000 1.072 16 I HN 0.262 nan 8.210 nan 0.000 0.417 17 N N 0.448 119.204 118.700 0.094 0.000 2.120 17 N HA -0.128 4.612 4.740 0.001 0.000 0.188 17 N C 1.846 177.428 175.510 0.119 0.000 1.024 17 N CA 1.699 54.819 53.050 0.117 0.000 0.852 17 N CB -0.617 37.918 38.487 0.080 0.000 1.003 17 N HN 0.273 nan 8.380 nan 0.000 0.424 18 T N 0.968 115.612 114.554 0.150 0.000 2.708 18 T HA -0.101 4.249 4.350 0.001 0.000 0.266 18 T C 1.662 176.493 174.700 0.218 0.000 1.037 18 T CA 0.764 62.978 62.100 0.189 0.000 1.146 18 T CB -0.499 68.509 68.868 0.234 0.000 0.865 18 T HN 0.223 nan 8.240 nan 0.000 0.435 19 F N 1.736 121.691 119.950 0.008 0.000 2.043 19 F HA -0.226 4.301 4.527 0.000 0.000 0.297 19 F C 2.296 178.048 175.800 -0.080 0.000 1.121 19 F CA 1.763 59.672 58.000 -0.153 0.000 1.199 19 F CB -0.613 38.287 39.000 -0.166 0.000 0.968 19 F HN 0.321 nan 8.300 nan 0.000 0.478 20 H N -0.951 118.193 119.070 0.123 0.000 2.456 20 H HA -0.173 4.383 4.556 0.001 0.000 0.296 20 H C 2.262 177.514 175.328 -0.127 0.000 1.079 20 H CA 1.148 57.181 56.048 -0.025 0.000 1.322 20 H CB -0.195 29.598 29.762 0.051 0.000 1.388 20 H HN 0.483 nan 8.280 nan 0.000 0.538 21 Q N 0.340 120.120 119.800 -0.034 0.000 2.084 21 Q HA -0.203 4.138 4.340 0.001 0.000 0.202 21 Q C 1.096 176.857 176.000 -0.399 0.000 0.978 21 Q CA 1.649 57.308 55.803 -0.239 0.000 0.844 21 Q CB 0.047 28.573 28.738 -0.353 0.000 0.898 21 Q HN 0.607 nan 8.270 nan 0.000 0.426 22 Y N -0.276 119.930 120.300 -0.157 0.000 2.397 22 Y HA -0.000 4.550 4.550 0.001 0.000 0.292 22 Y C 2.742 178.507 175.900 -0.224 0.000 1.115 22 Y CA 0.862 58.852 58.100 -0.183 0.000 1.208 22 Y CB 0.127 38.463 38.460 -0.207 0.000 1.046 22 Y HN 0.263 nan 8.280 nan 0.000 0.552 23 S N -0.083 115.478 115.700 -0.231 0.000 2.481 23 S HA -0.101 4.369 4.470 0.001 0.000 0.231 23 S C 1.782 176.340 174.600 -0.070 0.000 0.996 23 S CA 0.911 58.960 58.200 -0.252 0.000 0.942 23 S CB -1.025 61.853 63.200 -0.537 0.000 0.768 23 S HN 0.306 nan 8.310 nan 0.000 0.520 24 V N -1.248 118.634 119.914 -0.053 0.000 3.406 24 V HA 0.256 4.376 4.120 0.001 0.000 0.263 24 V C 1.940 178.015 176.094 -0.032 0.000 1.172 24 V CA 0.534 62.817 62.300 -0.029 0.000 1.140 24 V CB -0.765 31.033 31.823 -0.042 0.000 0.784 24 V HN 0.308 nan 8.190 nan 0.000 0.467 25 K N 0.700 121.079 120.400 -0.035 0.000 2.097 25 K HA 0.197 4.518 4.320 0.001 0.000 0.205 25 K C 0.369 176.967 176.600 -0.004 0.000 1.050 25 K CA 1.008 57.281 56.287 -0.023 0.000 0.938 25 K CB -0.081 32.411 32.500 -0.013 0.000 0.718 25 K HN 0.449 nan 8.250 nan 0.000 0.442 26 L N -1.346 119.883 121.223 0.009 0.000 2.424 26 L HA 0.345 4.685 4.340 0.001 0.000 0.258 26 L C 0.772 177.662 176.870 0.034 0.000 0.995 26 L CA -0.831 54.021 54.840 0.019 0.000 0.821 26 L CB 1.838 43.913 42.059 0.027 0.000 1.383 26 L HN 0.282 nan 8.230 nan 0.000 0.410 27 G N 0.337 109.157 108.800 0.034 0.000 2.632 27 G HA2 -0.381 3.579 3.960 0.001 0.000 0.322 27 G HA3 -0.381 3.579 3.960 0.001 0.000 0.322 27 G C 0.010 174.954 174.900 0.073 0.000 1.326 27 G CA 0.660 45.792 45.100 0.053 0.000 0.986 27 G HN 0.943 nan 8.290 nan 0.000 0.541 28 H N 2.572 121.654 119.070 0.019 0.000 3.070 28 H HA 0.309 4.865 4.556 0.001 0.000 0.313 28 H C -1.008 174.335 175.328 0.026 0.000 0.997 28 H CA -0.439 55.626 56.048 0.027 0.000 1.438 28 H CB 1.128 30.916 29.762 0.043 0.000 1.455 28 H HN 0.131 nan 8.280 nan 0.000 0.575 29 P HA -0.114 nan 4.420 nan 0.000 0.221 29 P C 0.437 177.894 177.300 0.261 0.000 1.150 29 P CA 1.013 64.185 63.100 0.121 0.000 0.800 29 P CB 0.394 32.093 31.700 -0.002 0.000 0.787 30 D N -1.281 119.449 120.400 0.550 0.000 2.349 30 D HA 0.015 4.655 4.640 0.001 0.000 0.215 30 D C 0.888 177.418 176.300 0.383 0.000 1.016 30 D CA 0.915 55.185 54.000 0.451 0.000 0.870 30 D CB 0.002 41.046 40.800 0.406 0.000 0.917 30 D HN 0.288 nan 8.370 nan 0.000 0.524 31 T N -1.885 112.794 114.554 0.209 0.000 2.901 31 T HA 0.535 4.886 4.350 0.001 0.000 0.293 31 T C -0.594 174.111 174.700 0.009 0.000 1.084 31 T CA -0.950 61.246 62.100 0.159 0.000 1.008 31 T CB 2.171 71.060 68.868 0.034 0.000 1.170 31 T HN -0.277 nan 8.240 nan 0.000 0.509 32 L N 3.788 125.010 121.223 -0.002 0.000 2.275 32 L HA 0.494 4.835 4.340 0.001 0.000 0.288 32 L C 0.301 177.198 176.870 0.044 0.000 1.046 32 L CA -0.348 54.468 54.840 -0.040 0.000 0.805 32 L CB 0.814 42.859 42.059 -0.022 0.000 1.193 32 L HN 0.946 nan 8.230 nan 0.000 0.426 33 N N 2.079 120.810 118.700 0.052 0.000 2.476 33 N HA 0.125 4.865 4.740 0.001 0.000 0.287 33 N C 0.596 176.164 175.510 0.098 0.000 1.262 33 N CA -0.541 52.546 53.050 0.061 0.000 0.980 33 N CB 0.126 38.646 38.487 0.054 0.000 1.163 33 N HN 0.582 nan 8.380 nan 0.000 0.592 34 Q N -0.809 119.045 119.800 0.090 0.000 2.112 34 Q HA -0.129 4.212 4.340 0.001 0.000 0.206 34 Q C 1.637 177.724 176.000 0.143 0.000 0.987 34 Q CA 2.317 58.200 55.803 0.133 0.000 0.858 34 Q CB -0.879 27.914 28.738 0.092 0.000 0.905 34 Q HN 0.828 nan 8.270 nan 0.000 0.420 35 G N 0.196 109.050 108.800 0.091 0.000 2.418 35 G HA2 -0.259 3.702 3.960 0.001 0.000 0.217 35 G HA3 -0.259 3.702 3.960 0.001 0.000 0.217 35 G C 1.028 175.967 174.900 0.065 0.000 1.158 35 G CA 0.883 46.024 45.100 0.069 0.000 0.771 35 G HN 0.504 nan 8.290 nan 0.000 0.545 36 E N -0.459 119.787 120.200 0.077 0.000 2.106 36 E HA -0.063 4.288 4.350 0.001 0.000 0.192 36 E C 2.058 178.671 176.600 0.021 0.000 0.984 36 E CA 0.648 57.089 56.400 0.068 0.000 0.806 36 E CB -0.218 29.514 29.700 0.052 0.000 0.750 36 E HN 0.428 nan 8.360 nan 0.000 0.458 37 F N 2.267 122.178 119.950 -0.065 0.000 2.134 37 F HA -0.140 4.387 4.527 0.001 0.000 0.299 37 F C 1.855 177.610 175.800 -0.075 0.000 1.097 37 F CA 1.475 59.436 58.000 -0.064 0.000 1.264 37 F CB 0.040 39.054 39.000 0.025 0.000 1.001 37 F HN -0.221 nan 8.300 nan 0.000 0.479 38 K N -0.213 120.128 120.400 -0.098 0.000 2.103 38 K HA -0.244 4.076 4.320 0.001 0.000 0.207 38 K C 2.033 178.493 176.600 -0.234 0.000 1.048 38 K CA 1.732 57.909 56.287 -0.184 0.000 0.930 38 K CB -0.297 32.188 32.500 -0.026 0.000 0.716 38 K HN 0.238 nan 8.250 nan 0.000 0.444 39 E N 1.496 121.585 120.200 -0.185 0.000 2.047 39 E HA -0.148 4.202 4.350 0.001 0.000 0.191 39 E C 1.864 178.202 176.600 -0.437 0.000 0.987 39 E CA 0.801 57.097 56.400 -0.173 0.000 0.799 39 E CB -0.191 29.506 29.700 -0.004 0.000 0.752 39 E HN 0.239 nan 8.360 nan 0.000 0.449 40 L N -0.361 120.378 121.223 -0.807 0.000 2.012 40 L HA -0.169 4.171 4.340 0.001 0.000 0.210 40 L C 2.143 178.662 176.870 -0.585 0.000 1.073 40 L CA 1.355 55.483 54.840 -1.187 0.000 0.748 40 L CB -0.207 41.244 42.059 -1.013 0.000 0.891 40 L HN 0.108 nan 8.230 nan 0.000 0.431 41 V N -0.018 119.577 119.914 -0.531 0.000 2.358 41 V HA -0.262 3.858 4.120 0.001 0.000 0.246 41 V C 2.705 178.656 176.094 -0.238 0.000 1.047 41 V CA 2.092 64.162 62.300 -0.383 0.000 1.035 41 V CB -0.754 30.762 31.823 -0.511 0.000 0.658 41 V HN 0.504 nan 8.190 nan 0.000 0.452 42 R N 0.262 120.629 120.500 -0.223 0.000 2.081 42 R HA -0.185 4.156 4.340 0.001 0.000 0.235 42 R C 2.317 178.559 176.300 -0.096 0.000 1.131 42 R CA 1.805 57.829 56.100 -0.128 0.000 0.960 42 R CB -0.072 30.169 30.300 -0.098 0.000 0.856 42 R HN 0.479 nan 8.270 nan 0.000 0.436 43 K N -0.905 119.429 120.400 -0.110 0.000 2.166 43 K HA 0.007 4.327 4.320 0.001 0.000 0.201 43 K C 0.849 177.421 176.600 -0.047 0.000 1.052 43 K CA 0.971 57.231 56.287 -0.044 0.000 0.969 43 K CB 0.359 32.882 32.500 0.038 0.000 0.761 43 K HN 0.165 nan 8.250 nan 0.000 0.459 44 D N -0.034 120.309 120.400 -0.094 0.000 2.433 44 D HA 0.123 4.764 4.640 0.001 0.000 0.211 44 D C 0.381 176.613 176.300 -0.112 0.000 1.114 44 D CA 0.316 54.273 54.000 -0.072 0.000 0.837 44 D CB 0.890 41.682 40.800 -0.013 0.000 0.984 44 D HN 0.062 nan 8.370 nan 0.000 0.505 45 L N 1.168 122.323 121.223 -0.114 0.000 3.255 45 L HA 0.144 4.484 4.340 0.001 0.000 0.293 45 L C 0.976 177.814 176.870 -0.054 0.000 1.302 45 L CA -0.050 54.732 54.840 -0.096 0.000 0.977 45 L CB 0.828 42.865 42.059 -0.037 0.000 1.390 45 L HN -0.288 nan 8.230 nan 0.000 0.588 46 Q N -0.484 119.276 119.800 -0.066 0.000 2.226 46 Q HA -0.101 4.240 4.340 0.001 0.000 0.204 46 Q C 1.579 177.581 176.000 0.004 0.000 0.975 46 Q CA 1.383 57.167 55.803 -0.032 0.000 0.866 46 Q CB -0.097 28.620 28.738 -0.034 0.000 0.915 46 Q HN 0.454 nan 8.270 nan 0.000 0.440 47 N N -0.477 118.228 118.700 0.007 0.000 2.333 47 N HA 0.087 4.828 4.740 0.001 0.000 0.183 47 N C 1.596 177.251 175.510 0.242 0.000 1.030 47 N CA 0.633 53.739 53.050 0.093 0.000 0.867 47 N CB -0.276 38.257 38.487 0.076 0.000 1.027 47 N HN 0.234 nan 8.380 nan 0.000 0.435 48 F N 1.143 121.086 119.950 -0.011 0.000 2.202 48 F HA -0.033 4.494 4.527 0.001 0.000 0.301 48 F C 1.213 177.003 175.800 -0.018 0.000 1.082 48 F CA 0.600 58.592 58.000 -0.014 0.000 1.313 48 F CB 0.231 39.224 39.000 -0.013 0.000 1.024 48 F HN -0.081 nan 8.300 nan 0.000 0.495 49 L N -0.221 121.105 121.223 0.172 0.000 3.255 49 L HA 0.128 4.468 4.340 0.001 0.000 0.293 49 L C 1.420 178.316 176.870 0.042 0.000 1.302 49 L CA -0.156 54.731 54.840 0.079 0.000 0.977 49 L CB 0.345 42.435 42.059 0.052 0.000 1.390 49 L HN -0.046 nan 8.230 nan 0.000 0.588 50 K N 1.438 121.868 120.400 0.050 0.000 2.020 50 K HA -0.258 4.063 4.320 0.001 0.000 0.212 50 K C 2.014 178.625 176.600 0.018 0.000 1.050 50 K CA 1.967 58.271 56.287 0.028 0.000 0.929 50 K CB 0.174 32.694 32.500 0.034 0.000 0.714 50 K HN 0.227 nan 8.250 nan 0.000 0.443 51 K N 0.193 120.605 120.400 0.019 0.000 2.057 51 K HA -0.158 4.163 4.320 0.001 0.000 0.206 51 K C 1.814 178.422 176.600 0.013 0.000 1.050 51 K CA 1.760 58.055 56.287 0.013 0.000 0.935 51 K CB 0.063 32.569 32.500 0.011 0.000 0.715 51 K HN 0.120 nan 8.250 nan 0.000 0.439 52 E N 0.886 121.095 120.200 0.016 0.000 2.118 52 E HA -0.146 4.205 4.350 0.001 0.000 0.195 52 E C 1.615 178.223 176.600 0.014 0.000 0.992 52 E CA 0.955 57.366 56.400 0.019 0.000 0.804 52 E CB -0.219 29.495 29.700 0.024 0.000 0.741 52 E HN 0.287 nan 8.360 nan 0.000 0.458 53 N N 0.406 119.108 118.700 0.003 0.000 2.513 53 N HA -0.119 4.621 4.740 0.001 0.000 0.187 53 N C 0.898 176.407 175.510 -0.002 0.000 1.056 53 N CA 0.634 53.678 53.050 -0.010 0.000 0.907 53 N CB 0.138 38.612 38.487 -0.021 0.000 0.954 53 N HN 0.071 nan 8.380 nan 0.000 0.445 54 K N 0.250 120.654 120.400 0.006 0.000 2.432 54 K HA 0.041 4.361 4.320 0.001 0.000 0.196 54 K C 0.369 176.976 176.600 0.012 0.000 1.038 54 K CA 0.190 56.481 56.287 0.007 0.000 0.986 54 K CB 0.011 32.516 32.500 0.009 0.000 0.782 54 K HN 0.051 nan 8.250 nan 0.000 0.485 55 N N 1.256 119.967 118.700 0.018 0.000 2.576 55 N HA -0.013 4.727 4.740 0.001 0.000 0.269 55 N C 0.550 176.080 175.510 0.034 0.000 1.058 55 N CA -0.032 53.033 53.050 0.026 0.000 0.860 55 N CB 1.251 39.756 38.487 0.031 0.000 1.249 55 N HN 0.134 nan 8.380 nan 0.000 0.525 56 E N 2.464 122.682 120.200 0.030 0.000 2.267 56 E HA -0.173 4.177 4.350 0.001 0.000 0.197 56 E C 0.553 177.188 176.600 0.059 0.000 0.998 56 E CA 1.153 57.576 56.400 0.038 0.000 0.830 56 E CB 0.178 29.895 29.700 0.029 0.000 0.751 56 E HN 0.430 nan 8.360 nan 0.000 0.491 57 K N 0.437 120.870 120.400 0.055 0.000 2.148 57 K HA -0.061 4.259 4.320 0.001 0.000 0.204 57 K C 2.102 178.764 176.600 0.103 0.000 1.050 57 K CA 1.187 57.512 56.287 0.064 0.000 0.942 57 K CB 0.106 32.633 32.500 0.046 0.000 0.724 57 K HN 0.022 nan 8.250 nan 0.000 0.446 58 V N 1.732 121.705 119.914 0.099 0.000 2.358 58 V HA -0.236 3.885 4.120 0.001 0.000 0.246 58 V C 2.109 178.290 176.094 0.145 0.000 1.047 58 V CA 1.317 63.690 62.300 0.122 0.000 1.035 58 V CB -0.352 31.516 31.823 0.075 0.000 0.658 58 V HN 0.269 nan 8.190 nan 0.000 0.452 59 I N 0.365 121.010 120.570 0.125 0.000 2.286 59 I HA -0.205 3.965 4.170 0.001 0.000 0.248 59 I C 2.470 178.745 176.117 0.264 0.000 1.115 59 I CA 1.505 62.910 61.300 0.174 0.000 1.392 59 I CB -1.357 36.697 38.000 0.091 0.000 1.065 59 I HN 0.496 nan 8.210 nan 0.000 0.418 60 E N -0.437 119.878 120.200 0.192 0.000 2.106 60 E HA -0.244 4.106 4.350 0.001 0.000 0.192 60 E C 2.102 178.809 176.600 0.178 0.000 0.984 60 E CA 1.037 57.539 56.400 0.170 0.000 0.806 60 E CB -0.379 29.383 29.700 0.103 0.000 0.750 60 E HN 0.633 nan 8.360 nan 0.000 0.458 61 H N 0.702 119.813 119.070 0.068 0.000 2.357 61 H HA -0.056 4.501 4.556 0.001 0.000 0.301 61 H C 2.221 177.574 175.328 0.040 0.000 1.082 61 H CA 0.969 57.042 56.048 0.041 0.000 1.342 61 H CB 0.133 29.916 29.762 0.035 0.000 1.389 61 H HN 0.060 nan 8.280 nan 0.000 0.511 62 I N 0.400 121.087 120.570 0.195 0.000 2.194 62 I HA -0.344 3.826 4.170 0.001 0.000 0.246 62 I C 2.721 178.859 176.117 0.034 0.000 1.093 62 I CA 1.511 62.884 61.300 0.121 0.000 1.355 62 I CB -0.193 37.955 38.000 0.247 0.000 1.046 62 I HN 0.459 nan 8.210 nan 0.000 0.413 63 M N 0.629 120.227 119.600 -0.003 0.000 2.156 63 M HA -0.198 4.282 4.480 0.001 0.000 0.264 63 M C 2.133 178.355 176.300 -0.131 0.000 1.067 63 M CA 1.793 56.914 55.300 -0.298 0.000 1.131 63 M CB -0.117 32.292 32.600 -0.318 0.000 1.368 63 M HN 0.088 nan 8.290 nan 0.000 0.416 64 E N 0.238 120.434 120.200 -0.006 0.000 2.097 64 E HA -0.277 4.073 4.350 0.001 0.000 0.196 64 E C 1.595 178.205 176.600 0.017 0.000 1.000 64 E CA 1.809 58.218 56.400 0.015 0.000 0.804 64 E CB -0.276 29.457 29.700 0.054 0.000 0.740 64 E HN 0.609 nan 8.360 nan 0.000 0.454 65 D N 0.349 120.777 120.400 0.047 0.000 2.123 65 D HA -0.129 4.512 4.640 0.001 0.000 0.196 65 D C 1.842 178.119 176.300 -0.037 0.000 0.992 65 D CA 0.879 54.888 54.000 0.015 0.000 0.833 65 D CB 0.062 40.857 40.800 -0.007 0.000 0.954 65 D HN 0.070 nan 8.370 nan 0.000 0.455 66 L N -0.326 120.850 121.223 -0.078 0.000 2.240 66 L HA -0.008 4.332 4.340 0.001 0.000 0.211 66 L C 0.735 177.556 176.870 -0.081 0.000 1.106 66 L CA 0.261 55.041 54.840 -0.101 0.000 0.793 66 L CB -0.152 41.807 42.059 -0.166 0.000 0.927 66 L HN -0.011 nan 8.230 nan 0.000 0.446 67 D N 0.205 120.559 120.400 -0.076 0.000 2.545 67 D HA -0.015 4.626 4.640 0.001 0.000 0.227 67 D C 1.225 177.506 176.300 -0.031 0.000 1.150 67 D CA 0.172 54.142 54.000 -0.050 0.000 1.046 67 D CB 0.580 41.351 40.800 -0.049 0.000 1.098 67 D HN 0.040 nan 8.370 nan 0.000 0.502 68 T N 1.506 116.042 114.554 -0.030 0.000 2.699 68 T HA -0.223 4.127 4.350 0.001 0.000 0.268 68 T C 1.427 176.117 174.700 -0.015 0.000 1.036 68 T CA 1.515 63.601 62.100 -0.023 0.000 1.147 68 T CB -0.183 68.669 68.868 -0.026 0.000 0.862 68 T HN 0.491 nan 8.240 nan 0.000 0.446 69 N N 1.432 120.124 118.700 -0.013 0.000 2.322 69 N HA 0.339 5.079 4.740 0.001 0.000 0.194 69 N C 0.708 176.214 175.510 -0.007 0.000 1.126 69 N CA 0.581 53.627 53.050 -0.008 0.000 0.845 69 N CB -0.477 38.007 38.487 -0.005 0.000 0.976 69 N HN 0.410 nan 8.380 nan 0.000 0.475 70 A N 1.186 124.000 122.820 -0.009 0.000 2.640 70 A HA -0.207 4.114 4.320 0.001 0.000 0.300 70 A C 0.609 178.190 177.584 -0.005 0.000 1.499 70 A CA 1.156 53.189 52.037 -0.008 0.000 0.759 70 A CB -2.051 16.945 19.000 -0.006 0.000 1.048 70 A HN 0.705 nan 8.150 nan 0.000 0.450 71 D N -0.818 119.579 120.400 -0.004 0.000 2.402 71 D HA 0.183 4.823 4.640 0.001 0.000 0.216 71 D C 0.601 176.902 176.300 0.003 0.000 1.128 71 D CA 0.283 54.283 54.000 0.001 0.000 0.833 71 D CB -0.195 40.605 40.800 0.001 0.000 0.971 71 D HN 0.660 nan 8.370 nan 0.000 0.503 72 K N -0.674 119.725 120.400 -0.002 0.000 3.209 72 K HA -0.215 4.105 4.320 0.001 0.000 0.289 72 K C -0.387 176.216 176.600 0.005 0.000 1.191 72 K CA 0.694 56.981 56.287 0.001 0.000 0.851 72 K CB -1.439 31.067 32.500 0.009 0.000 1.242 72 K HN 0.429 nan 8.250 nan 0.000 0.480 73 Q N 0.039 119.841 119.800 0.002 0.000 2.359 73 Q HA 0.532 4.873 4.340 0.001 0.000 0.274 73 Q C -1.003 175.010 176.000 0.021 0.000 1.074 73 Q CA -0.811 55.000 55.803 0.014 0.000 0.810 73 Q CB 2.067 30.809 28.738 0.005 0.000 1.342 73 Q HN 0.101 nan 8.270 nan 0.000 0.427 74 L N 2.180 123.439 121.223 0.061 0.000 2.287 74 L HA 0.443 4.784 4.340 0.001 0.000 0.287 74 L C 0.256 177.281 176.870 0.257 0.000 1.022 74 L CA -0.567 54.343 54.840 0.117 0.000 0.814 74 L CB 1.462 43.597 42.059 0.126 0.000 1.217 74 L HN 0.688 nan 8.230 nan 0.000 0.420 75 S N 1.606 117.417 115.700 0.185 0.000 2.645 75 S HA 0.196 4.667 4.470 0.001 0.000 0.266 75 S C 0.853 175.544 174.600 0.151 0.000 1.258 75 S CA -0.519 57.805 58.200 0.207 0.000 0.990 75 S CB 0.905 64.159 63.200 0.089 0.000 0.967 75 S HN 0.520 nan 8.310 nan 0.000 0.556 76 F N 1.516 121.279 119.950 -0.311 0.000 2.134 76 F HA -0.050 4.478 4.527 0.001 0.000 0.299 76 F C 2.213 177.857 175.800 -0.260 0.000 1.097 76 F CA 1.911 59.432 58.000 -0.798 0.000 1.264 76 F CB -0.757 37.725 39.000 -0.863 0.000 1.001 76 F HN 0.815 nan 8.300 nan 0.000 0.479 77 E N -0.095 120.007 120.200 -0.163 0.000 2.085 77 E HA -0.233 4.117 4.350 0.001 0.000 0.194 77 E C 2.051 178.546 176.600 -0.175 0.000 0.994 77 E CA 1.674 57.958 56.400 -0.193 0.000 0.801 77 E CB -0.342 29.320 29.700 -0.063 0.000 0.743 77 E HN 0.601 nan 8.360 nan 0.000 0.453 78 E N 0.282 120.434 120.200 -0.080 0.000 2.072 78 E HA -0.147 4.203 4.350 0.001 0.000 0.190 78 E C 1.879 178.444 176.600 -0.057 0.000 0.982 78 E CA 0.666 57.033 56.400 -0.055 0.000 0.803 78 E CB -0.184 29.512 29.700 -0.006 0.000 0.755 78 E HN 0.174 nan 8.360 nan 0.000 0.453 79 F N 2.555 122.429 119.950 -0.127 0.000 2.095 79 F HA -0.178 4.349 4.527 0.000 0.000 0.298 79 F C 2.175 177.895 175.800 -0.133 0.000 1.104 79 F CA 1.548 59.517 58.000 -0.053 0.000 1.232 79 F CB -0.302 38.785 39.000 0.145 0.000 0.987 79 F HN -0.042 nan 8.300 nan 0.000 0.475 80 I N -1.883 118.387 120.570 -0.499 0.000 2.700 80 I HA -0.249 3.922 4.170 0.001 0.000 0.261 80 I C 1.823 177.695 176.117 -0.408 0.000 1.219 80 I CA 0.929 61.881 61.300 -0.581 0.000 1.463 80 I CB -0.726 36.902 38.000 -0.619 0.000 1.092 80 I HN 0.150 nan 8.210 nan 0.000 0.452 81 M N 0.946 120.357 119.600 -0.315 0.000 2.446 81 M HA -0.087 4.393 4.480 0.001 0.000 0.263 81 M C 2.174 178.348 176.300 -0.209 0.000 1.066 81 M CA 1.233 56.404 55.300 -0.215 0.000 1.087 81 M CB -1.116 31.389 32.600 -0.158 0.000 1.406 81 M HN 0.446 nan 8.290 nan 0.000 0.459 82 L N 0.643 121.693 121.223 -0.287 0.000 2.079 82 L HA -0.160 4.180 4.340 0.001 0.000 0.210 82 L C 2.146 178.915 176.870 -0.169 0.000 1.081 82 L CA 1.738 56.446 54.840 -0.220 0.000 0.752 82 L CB -0.493 41.391 42.059 -0.290 0.000 0.896 82 L HN 0.246 nan 8.230 nan 0.000 0.433 83 M N -1.108 118.372 119.600 -0.200 0.000 2.202 83 M HA -0.191 4.290 4.480 0.001 0.000 0.262 83 M C 2.182 178.421 176.300 -0.102 0.000 1.063 83 M CA 1.713 56.944 55.300 -0.115 0.000 1.097 83 M CB -0.550 31.987 32.600 -0.105 0.000 1.382 83 M HN 0.461 nan 8.290 nan 0.000 0.413 84 A N 0.063 122.815 122.820 -0.114 0.000 2.014 84 A HA -0.064 4.256 4.320 0.001 0.000 0.218 84 A C 2.019 179.550 177.584 -0.089 0.000 1.163 84 A CA 1.029 53.010 52.037 -0.094 0.000 0.652 84 A CB -0.435 18.510 19.000 -0.092 0.000 0.808 84 A HN 0.424 nan 8.150 nan 0.000 0.449 85 R N -1.013 119.432 120.500 -0.093 0.000 2.313 85 R HA 0.155 4.495 4.340 0.001 0.000 0.199 85 R C -0.416 175.830 176.300 -0.089 0.000 0.958 85 R CA -0.180 55.870 56.100 -0.083 0.000 1.047 85 R CB -0.171 30.084 30.300 -0.075 0.000 0.955 85 R HN 0.290 nan 8.270 nan 0.000 0.481 86 L N 0.000 121.158 121.223 -0.108 0.000 2.949 86 L HA 0.000 4.340 4.340 0.001 0.000 0.249 86 L CA 0.000 54.749 54.840 -0.152 0.000 0.813 86 L CB 0.000 41.927 42.059 -0.220 0.000 0.961 86 L HN 0.000 nan 8.230 nan 0.000 0.502