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 2wb1_1_U DATA FIRST_RESID 3 DATA SEQUENCE SVYIVEEHYI PYSVAKKLLS DVIKSGSSSN LLQRTYDYLN SVEKCDAESA DATA SEQUENCE QKVVEELSSI ISREDVRAVL ASICPITPDE VRSILIMDSN R 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.562 174.600 -0.063 0.000 1.055 3 S CA 0.000 58.159 58.200 -0.068 0.000 1.107 3 S CB 0.000 63.238 63.200 0.063 0.000 0.593 4 V N 4.191 124.002 119.914 -0.173 0.000 2.554 4 V HA 0.407 4.527 4.120 -0.000 0.000 0.258 4 V C -1.697 174.326 176.094 -0.118 0.000 0.919 4 V CA -0.385 61.862 62.300 -0.089 0.000 0.910 4 V CB -0.134 31.645 31.823 -0.072 0.000 1.100 4 V HN 0.852 nan 8.190 nan 0.000 0.491 5 Y N 4.190 124.486 120.300 -0.006 0.000 2.496 5 Y HA 0.416 4.966 4.550 -0.000 0.000 0.334 5 Y C 0.583 176.480 175.900 -0.005 0.000 1.080 5 Y CA 0.112 58.210 58.100 -0.005 0.000 1.355 5 Y CB 0.658 39.116 38.460 -0.003 0.000 1.193 5 Y HN 0.422 nan 8.280 nan 0.000 0.523 6 I N 3.999 124.639 120.570 0.117 0.000 2.395 6 I HA 0.089 4.259 4.170 -0.000 0.000 0.289 6 I C 0.570 176.733 176.117 0.077 0.000 1.023 6 I CA 0.196 61.535 61.300 0.066 0.000 1.350 6 I CB 1.201 39.215 38.000 0.023 0.000 1.409 6 I HN 0.545 nan 8.210 nan 0.000 0.507 7 V N 3.912 123.861 119.914 0.058 0.000 3.473 7 V HA 0.303 4.423 4.120 -0.000 0.000 0.253 7 V C -0.105 176.016 176.094 0.045 0.000 1.340 7 V CA 0.683 63.013 62.300 0.050 0.000 1.103 7 V CB 0.287 32.137 31.823 0.044 0.000 0.881 7 V HN 0.692 nan 8.190 nan 0.000 0.451 8 E N 1.459 121.688 120.200 0.048 0.000 2.283 8 E HA 0.421 4.771 4.350 -0.000 0.000 0.258 8 E C -1.050 175.585 176.600 0.060 0.000 0.893 8 E CA -0.116 56.329 56.400 0.076 0.000 0.798 8 E CB 1.758 31.526 29.700 0.113 0.000 1.242 8 E HN 0.435 nan 8.360 nan 0.000 0.414 9 E N 2.438 122.639 120.200 0.003 0.000 2.133 9 E HA 0.346 4.696 4.350 -0.000 0.000 0.274 9 E C -0.536 175.969 176.600 -0.159 0.000 0.930 9 E CA -0.394 55.967 56.400 -0.064 0.000 0.770 9 E CB 1.325 30.978 29.700 -0.078 0.000 1.104 9 E HN 0.364 nan 8.360 nan 0.000 0.403 10 H N 1.559 120.579 119.070 -0.084 0.000 2.949 10 H HA 0.342 4.898 4.556 -0.000 0.000 0.356 10 H C -1.210 174.028 175.328 -0.150 0.000 1.212 10 H CA -0.574 55.470 56.048 -0.007 0.000 1.136 10 H CB 1.546 31.319 29.762 0.018 0.000 1.869 10 H HN 0.476 nan 8.280 nan 0.000 0.556 11 Y N 0.395 120.780 120.300 0.142 0.000 2.429 11 Y HA 0.395 4.945 4.550 -0.000 0.000 0.342 11 Y C 0.178 176.111 175.900 0.055 0.000 1.004 11 Y CA -0.611 57.526 58.100 0.062 0.000 1.075 11 Y CB 1.687 40.164 38.460 0.030 0.000 1.214 11 Y HN 0.236 nan 8.280 nan 0.000 0.455 12 I N 5.565 126.211 120.570 0.127 0.000 2.377 12 I HA 0.379 4.549 4.170 -0.000 0.000 0.293 12 I C -2.271 173.868 176.117 0.036 0.000 0.987 12 I CA -2.166 59.170 61.300 0.061 0.000 1.185 12 I CB 1.680 39.684 38.000 0.007 0.000 1.341 12 I HN 0.368 nan 8.210 nan 0.000 0.455 13 P HA 0.178 nan 4.420 nan 0.000 0.282 13 P C 0.129 177.473 177.300 0.072 0.000 1.249 13 P CA -0.237 62.907 63.100 0.075 0.000 0.806 13 P CB 0.734 32.498 31.700 0.107 0.000 0.984 14 Y N 0.798 121.125 120.300 0.045 0.000 2.132 14 Y HA -0.306 4.244 4.550 -0.000 0.000 0.280 14 Y C 2.790 178.692 175.900 0.003 0.000 1.193 14 Y CA 2.547 60.663 58.100 0.027 0.000 1.157 14 Y CB -0.990 37.464 38.460 -0.010 0.000 0.966 14 Y HN 0.398 nan 8.280 nan 0.000 0.511 15 S N -1.440 114.355 115.700 0.157 0.000 2.406 15 S HA -0.112 4.358 4.470 -0.000 0.000 0.228 15 S C 1.968 176.601 174.600 0.056 0.000 1.020 15 S CA 0.883 59.128 58.200 0.075 0.000 0.965 15 S CB -0.706 62.524 63.200 0.049 0.000 0.798 15 S HN 0.278 nan 8.310 nan 0.000 0.488 16 V N 1.768 121.717 119.914 0.058 0.000 2.649 16 V HA 0.205 4.325 4.120 -0.000 0.000 0.248 16 V C 2.684 178.805 176.094 0.045 0.000 1.054 16 V CA 1.140 63.466 62.300 0.043 0.000 1.073 16 V CB -0.703 31.141 31.823 0.035 0.000 0.699 16 V HN 0.568 nan 8.190 nan 0.000 0.463 17 A N -0.344 122.504 122.820 0.048 0.000 2.076 17 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 17 A C 2.155 179.788 177.584 0.082 0.000 1.160 17 A CA 1.976 54.043 52.037 0.051 0.000 0.653 17 A CB -0.473 18.550 19.000 0.039 0.000 0.801 17 A HN 0.595 nan 8.150 nan 0.000 0.455 18 K N -0.010 120.441 120.400 0.085 0.000 2.001 18 K HA -0.159 4.161 4.320 -0.000 0.000 0.214 18 K C 1.351 178.030 176.600 0.131 0.000 1.050 18 K CA 1.799 58.152 56.287 0.111 0.000 0.934 18 K CB -0.221 32.309 32.500 0.051 0.000 0.718 18 K HN 0.404 nan 8.250 nan 0.000 0.443 19 K N 0.696 121.146 120.400 0.083 0.000 2.611 19 K HA -0.043 4.277 4.320 -0.000 0.000 0.193 19 K C 1.070 177.703 176.600 0.054 0.000 1.026 19 K CA 0.244 56.572 56.287 0.069 0.000 1.063 19 K CB 0.165 32.692 32.500 0.045 0.000 0.839 19 K HN 0.019 nan 8.250 nan 0.000 0.505 20 L N -1.067 120.193 121.223 0.061 0.000 2.526 20 L HA 0.068 4.408 4.340 -0.000 0.000 0.210 20 L C 1.421 178.315 176.870 0.039 0.000 1.048 20 L CA 0.795 55.658 54.840 0.039 0.000 0.852 20 L CB 0.085 42.162 42.059 0.029 0.000 1.128 20 L HN 0.017 nan 8.230 nan 0.000 0.482 21 L N -0.732 120.538 121.223 0.077 0.000 2.558 21 L HA 0.063 4.403 4.340 -0.000 0.000 0.225 21 L C 2.311 179.167 176.870 -0.022 0.000 1.128 21 L CA 0.856 55.729 54.840 0.056 0.000 0.868 21 L CB -0.350 41.788 42.059 0.131 0.000 1.006 21 L HN 0.289 nan 8.230 nan 0.000 0.454 22 S N -2.177 113.573 115.700 0.084 0.000 2.470 22 S HA -0.075 4.395 4.470 -0.000 0.000 0.225 22 S C 1.477 176.053 174.600 -0.039 0.000 1.006 22 S CA 0.615 58.834 58.200 0.032 0.000 0.934 22 S CB -0.196 63.147 63.200 0.239 0.000 0.778 22 S HN 0.298 nan 8.310 nan 0.000 0.517 23 D N 1.450 121.841 120.400 -0.014 0.000 2.224 23 D HA 0.034 4.674 4.640 -0.000 0.000 0.205 23 D C 1.823 178.096 176.300 -0.046 0.000 0.965 23 D CA 0.439 54.427 54.000 -0.021 0.000 0.852 23 D CB -0.413 40.384 40.800 -0.005 0.000 0.947 23 D HN 0.298 nan 8.370 nan 0.000 0.494 24 V N 1.018 120.891 119.914 -0.068 0.000 2.913 24 V HA -0.097 4.023 4.120 -0.000 0.000 0.260 24 V C 0.832 176.864 176.094 -0.104 0.000 1.098 24 V CA 0.798 63.051 62.300 -0.078 0.000 1.121 24 V CB -0.257 31.519 31.823 -0.079 0.000 0.714 24 V HN 0.164 nan 8.190 nan 0.000 0.487 25 I N 0.232 120.719 120.570 -0.139 0.000 3.585 25 I HA 0.221 4.391 4.170 -0.000 0.000 0.325 25 I C 1.027 177.100 176.117 -0.074 0.000 1.370 25 I CA 0.564 61.782 61.300 -0.136 0.000 1.298 25 I CB -0.817 37.051 38.000 -0.219 0.000 1.387 25 I HN 0.303 nan 8.210 nan 0.000 0.466 26 K N 0.340 120.709 120.400 -0.053 0.000 2.538 26 K HA 0.119 4.439 4.320 -0.000 0.000 0.215 26 K C 1.316 177.901 176.600 -0.025 0.000 1.345 26 K CA 0.551 56.819 56.287 -0.032 0.000 0.985 26 K CB 0.955 33.441 32.500 -0.024 0.000 1.116 26 K HN 0.429 nan 8.250 nan 0.000 0.582 27 S N -1.276 114.406 115.700 -0.029 0.000 4.074 27 S HA 0.111 4.581 4.470 -0.000 0.000 0.220 27 S C 0.752 175.336 174.600 -0.025 0.000 1.164 27 S CA -0.024 58.162 58.200 -0.023 0.000 1.020 27 S CB 0.362 63.551 63.200 -0.018 0.000 1.299 27 S HN 0.057 nan 8.310 nan 0.000 0.509 28 G N 3.252 112.034 108.800 -0.029 0.000 2.468 28 G HA2 0.515 4.475 3.960 -0.000 0.000 0.320 28 G HA3 0.515 4.475 3.960 -0.000 0.000 0.320 28 G C -0.119 174.758 174.900 -0.039 0.000 1.137 28 G CA 0.039 45.122 45.100 -0.029 0.000 0.984 28 G HN 0.841 nan 8.290 nan 0.000 0.462 29 S N 2.044 117.721 115.700 -0.038 0.000 2.549 29 S HA 0.407 4.877 4.470 -0.000 0.000 0.286 29 S C 0.916 175.490 174.600 -0.043 0.000 1.314 29 S CA -0.063 58.109 58.200 -0.047 0.000 1.062 29 S CB 1.029 64.207 63.200 -0.037 0.000 0.865 29 S HN 1.079 nan 8.310 nan 0.000 0.498 30 S N 2.590 118.256 115.700 -0.056 0.000 2.681 30 S HA 0.633 5.103 4.470 -0.000 0.000 0.270 30 S C 0.430 175.013 174.600 -0.028 0.000 1.209 30 S CA -0.272 57.902 58.200 -0.044 0.000 0.988 30 S CB 0.771 63.937 63.200 -0.056 0.000 1.006 30 S HN 1.298 nan 8.310 nan 0.000 0.558 31 S N 0.387 116.077 115.700 -0.017 0.000 2.666 31 S HA 0.331 4.801 4.470 -0.000 0.000 0.279 31 S C 0.549 175.151 174.600 0.003 0.000 1.149 31 S CA -0.573 57.623 58.200 -0.007 0.000 1.020 31 S CB -0.282 62.915 63.200 -0.005 0.000 1.127 31 S HN 0.696 nan 8.310 nan 0.000 0.537 32 N N -0.198 118.507 118.700 0.009 0.000 2.520 32 N HA 0.093 4.833 4.740 -0.000 0.000 0.185 32 N C 0.912 176.435 175.510 0.021 0.000 1.068 32 N CA 0.458 53.519 53.050 0.019 0.000 0.911 32 N CB -0.623 37.874 38.487 0.016 0.000 0.961 32 N HN 0.446 nan 8.380 nan 0.000 0.446 33 L N -0.793 120.437 121.223 0.012 0.000 2.599 33 L HA 0.113 4.453 4.340 -0.000 0.000 0.230 33 L C 1.072 177.954 176.870 0.019 0.000 1.141 33 L CA 0.668 55.514 54.840 0.009 0.000 0.877 33 L CB 0.140 42.198 42.059 -0.001 0.000 1.009 33 L HN 0.136 nan 8.230 nan 0.000 0.447 34 L N -2.441 118.799 121.223 0.027 0.000 2.600 34 L HA 0.117 4.457 4.340 -0.000 0.000 0.213 34 L C 2.155 179.081 176.870 0.094 0.000 1.045 34 L CA 0.588 55.455 54.840 0.045 0.000 0.863 34 L CB -0.249 41.815 42.059 0.009 0.000 1.189 34 L HN 0.059 nan 8.230 nan 0.000 0.484 35 Q N -0.176 119.670 119.800 0.077 0.000 2.364 35 Q HA -0.146 4.194 4.340 -0.000 0.000 0.209 35 Q C 2.062 178.157 176.000 0.158 0.000 0.977 35 Q CA 1.012 56.894 55.803 0.132 0.000 0.885 35 Q CB 0.028 28.815 28.738 0.083 0.000 0.941 35 Q HN 0.378 nan 8.270 nan 0.000 0.464 36 R N -0.394 120.174 120.500 0.113 0.000 2.057 36 R HA -0.055 4.285 4.340 -0.000 0.000 0.229 36 R C 2.256 178.653 176.300 0.161 0.000 1.136 36 R CA 1.707 57.871 56.100 0.107 0.000 0.952 36 R CB -0.232 30.098 30.300 0.051 0.000 0.848 36 R HN 0.230 nan 8.270 nan 0.000 0.430 37 T N 0.305 114.952 114.554 0.155 0.000 2.867 37 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 37 T C 1.495 176.367 174.700 0.287 0.000 1.057 37 T CA 1.084 63.314 62.100 0.216 0.000 1.136 37 T CB -0.404 68.550 68.868 0.144 0.000 0.874 37 T HN 0.264 nan 8.240 nan 0.000 0.466 38 Y N 2.402 122.766 120.300 0.107 0.000 2.200 38 Y HA -0.099 4.451 4.550 -0.000 0.000 0.290 38 Y C 1.625 177.574 175.900 0.082 0.000 1.137 38 Y CA 1.228 59.377 58.100 0.081 0.000 1.163 38 Y CB -0.416 38.075 38.460 0.051 0.000 0.988 38 Y HN 0.144 nan 8.280 nan 0.000 0.518 39 D N -1.729 118.721 120.400 0.083 0.000 2.289 39 D HA -0.132 4.508 4.640 -0.000 0.000 0.207 39 D C 1.686 178.007 176.300 0.036 0.000 0.966 39 D CA 0.931 54.925 54.000 -0.011 0.000 0.868 39 D CB -0.512 40.323 40.800 0.059 0.000 0.943 39 D HN 0.489 nan 8.370 nan 0.000 0.514 40 Y N 0.810 121.114 120.300 0.007 0.000 2.293 40 Y HA -0.092 4.458 4.550 -0.000 0.000 0.291 40 Y C 1.552 177.469 175.900 0.028 0.000 1.137 40 Y CA 0.961 59.076 58.100 0.026 0.000 1.202 40 Y CB -0.126 38.369 38.460 0.058 0.000 0.990 40 Y HN -0.129 nan 8.280 nan 0.000 0.537 41 L N 0.988 122.142 121.223 -0.116 0.000 2.201 41 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 41 L C 1.965 178.717 176.870 -0.195 0.000 1.105 41 L CA 1.204 55.940 54.840 -0.174 0.000 0.775 41 L CB -1.171 40.884 42.059 -0.007 0.000 0.913 41 L HN 0.291 nan 8.230 nan 0.000 0.440 42 N N -0.642 117.946 118.700 -0.187 0.000 2.084 42 N HA -0.147 4.593 4.740 -0.000 0.000 0.190 42 N C 1.949 177.368 175.510 -0.152 0.000 1.030 42 N CA 1.697 54.645 53.050 -0.169 0.000 0.849 42 N CB -0.371 38.014 38.487 -0.170 0.000 1.012 42 N HN 0.446 nan 8.380 nan 0.000 0.423 43 S N -0.516 115.086 115.700 -0.163 0.000 2.527 43 S HA 0.083 4.553 4.470 -0.000 0.000 0.222 43 S C 1.792 176.272 174.600 -0.200 0.000 0.985 43 S CA 0.058 58.172 58.200 -0.143 0.000 0.921 43 S CB -0.047 63.100 63.200 -0.088 0.000 0.772 43 S HN 0.077 nan 8.310 nan 0.000 0.529 44 V N 1.276 120.998 119.914 -0.321 0.000 3.354 44 V HA 0.201 4.321 4.120 -0.000 0.000 0.258 44 V C 0.616 176.538 176.094 -0.286 0.000 1.159 44 V CA 0.113 62.183 62.300 -0.384 0.000 1.125 44 V CB -0.303 31.107 31.823 -0.687 0.000 0.774 44 V HN 0.462 nan 8.190 nan 0.000 0.464 45 E N 0.776 120.856 120.200 -0.200 0.000 2.498 45 E HA -0.030 4.320 4.350 -0.000 0.000 0.252 45 E C 0.112 176.645 176.600 -0.113 0.000 1.025 45 E CA 0.146 56.468 56.400 -0.130 0.000 0.938 45 E CB 0.606 30.251 29.700 -0.092 0.000 0.947 45 E HN 0.187 nan 8.360 nan 0.000 0.478 46 K N 1.729 122.067 120.400 -0.103 0.000 2.506 46 K HA 0.147 4.467 4.320 -0.000 0.000 0.204 46 K C -0.643 175.928 176.600 -0.048 0.000 1.045 46 K CA -0.053 56.186 56.287 -0.079 0.000 1.074 46 K CB 0.194 32.638 32.500 -0.094 0.000 0.842 46 K HN 0.581 nan 8.250 nan 0.000 0.514 47 C N -3.194 116.085 119.300 -0.035 0.000 3.251 47 C HA 0.587 5.047 4.460 -0.000 0.000 0.376 47 C C -0.961 174.023 174.990 -0.011 0.000 1.791 47 C CA -1.367 57.642 59.018 -0.016 0.000 1.163 47 C CB 0.793 28.531 27.740 -0.003 0.000 2.128 47 C HN 0.260 nan 8.230 nan 0.000 0.429 48 D N -0.119 120.280 120.400 -0.002 0.000 2.253 48 D HA 0.620 5.260 4.640 -0.000 0.000 0.249 48 D C 0.930 177.236 176.300 0.009 0.000 1.049 48 D CA 0.304 54.304 54.000 0.000 0.000 0.929 48 D CB 1.961 42.761 40.800 0.001 0.000 1.176 48 D HN 0.867 nan 8.370 nan 0.000 0.437 49 A N 2.931 125.756 122.820 0.008 0.000 1.855 49 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 49 A C 1.798 179.392 177.584 0.017 0.000 1.191 49 A CA 1.387 53.433 52.037 0.015 0.000 0.613 49 A CB -0.585 18.422 19.000 0.013 0.000 0.829 49 A HN 0.757 nan 8.150 nan 0.000 0.442 50 E N -0.106 120.102 120.200 0.013 0.000 2.216 50 E HA -0.011 4.339 4.350 -0.000 0.000 0.192 50 E C 1.778 178.386 176.600 0.012 0.000 0.988 50 E CA 0.846 57.254 56.400 0.012 0.000 0.834 50 E CB 0.032 29.738 29.700 0.009 0.000 0.772 50 E HN 0.496 nan 8.360 nan 0.000 0.479 51 S N 0.511 116.219 115.700 0.012 0.000 2.607 51 S HA 0.059 4.529 4.470 -0.000 0.000 0.224 51 S C 1.746 176.357 174.600 0.018 0.000 0.969 51 S CA 0.417 58.625 58.200 0.012 0.000 0.927 51 S CB 0.229 63.434 63.200 0.009 0.000 0.772 51 S HN 0.318 nan 8.310 nan 0.000 0.533 52 A N 1.463 124.296 122.820 0.023 0.000 1.968 52 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 52 A C 2.051 179.654 177.584 0.031 0.000 1.169 52 A CA 0.855 52.912 52.037 0.033 0.000 0.638 52 A CB -0.299 18.726 19.000 0.041 0.000 0.812 52 A HN 0.488 nan 8.150 nan 0.000 0.446 53 Q N -0.382 119.431 119.800 0.022 0.000 2.187 53 Q HA -0.032 4.308 4.340 -0.000 0.000 0.199 53 Q C 1.759 177.769 176.000 0.017 0.000 0.957 53 Q CA 1.236 57.049 55.803 0.017 0.000 0.857 53 Q CB -0.058 28.684 28.738 0.007 0.000 0.929 53 Q HN 0.603 nan 8.270 nan 0.000 0.453 54 K N -0.054 120.356 120.400 0.016 0.000 2.296 54 K HA -0.031 4.289 4.320 -0.000 0.000 0.200 54 K C 1.969 178.579 176.600 0.017 0.000 1.048 54 K CA 0.583 56.878 56.287 0.014 0.000 0.966 54 K CB 0.125 32.632 32.500 0.011 0.000 0.754 54 K HN 0.028 nan 8.250 nan 0.000 0.466 55 V N 0.519 120.446 119.914 0.021 0.000 2.407 55 V HA -0.125 3.995 4.120 -0.000 0.000 0.245 55 V C 1.878 177.988 176.094 0.026 0.000 1.041 55 V CA 1.234 63.547 62.300 0.022 0.000 1.040 55 V CB 0.310 32.148 31.823 0.025 0.000 0.671 55 V HN 0.132 nan 8.190 nan 0.000 0.455 56 V N 0.123 120.057 119.914 0.033 0.000 2.626 56 V HA -0.188 3.932 4.120 -0.000 0.000 0.252 56 V C 2.396 178.511 176.094 0.036 0.000 1.067 56 V CA 2.431 64.755 62.300 0.039 0.000 1.081 56 V CB -0.368 31.488 31.823 0.056 0.000 0.686 56 V HN 0.709 nan 8.190 nan 0.000 0.468 57 E N -0.289 119.929 120.200 0.030 0.000 2.072 57 E HA -0.234 4.116 4.350 -0.000 0.000 0.191 57 E C 2.044 178.657 176.600 0.021 0.000 0.985 57 E CA 1.588 58.004 56.400 0.027 0.000 0.801 57 E CB -0.056 29.656 29.700 0.021 0.000 0.750 57 E HN 0.704 nan 8.360 nan 0.000 0.452 58 E N 0.315 120.526 120.200 0.018 0.000 2.358 58 E HA -0.056 4.294 4.350 -0.000 0.000 0.195 58 E C 1.905 178.513 176.600 0.014 0.000 1.010 58 E CA 0.154 56.562 56.400 0.014 0.000 0.856 58 E CB 0.192 29.899 29.700 0.012 0.000 0.795 58 E HN 0.165 nan 8.360 nan 0.000 0.504 59 L N 0.791 122.024 121.223 0.016 0.000 2.095 59 L HA -0.042 4.298 4.340 -0.000 0.000 0.204 59 L C 1.185 178.062 176.870 0.012 0.000 1.080 59 L CA 0.503 55.352 54.840 0.014 0.000 0.759 59 L CB -0.034 42.035 42.059 0.017 0.000 0.914 59 L HN 0.016 nan 8.230 nan 0.000 0.439 60 S N -0.883 114.827 115.700 0.018 0.000 3.024 60 S HA 0.140 4.610 4.470 -0.000 0.000 0.316 60 S C 0.704 175.312 174.600 0.014 0.000 1.197 60 S CA 0.068 58.279 58.200 0.017 0.000 1.097 60 S CB 0.275 63.492 63.200 0.027 0.000 1.471 60 S HN 0.402 nan 8.310 nan 0.000 0.543 61 S N 2.640 118.346 115.700 0.009 0.000 3.113 61 S HA 0.311 4.781 4.470 -0.000 0.000 0.265 61 S C 0.218 174.821 174.600 0.005 0.000 1.079 61 S CA -0.392 57.812 58.200 0.008 0.000 0.892 61 S CB -0.646 62.558 63.200 0.007 0.000 0.880 61 S HN 0.598 nan 8.310 nan 0.000 0.444 62 I N 1.933 122.504 120.570 0.002 0.000 3.062 62 I HA 0.464 4.634 4.170 -0.000 0.000 0.316 62 I C 0.469 176.585 176.117 -0.002 0.000 1.041 62 I CA -1.243 60.057 61.300 0.000 0.000 1.069 62 I CB 0.654 38.653 38.000 -0.001 0.000 1.300 62 I HN 0.117 nan 8.210 nan 0.000 0.518 63 I N 3.130 123.698 120.570 -0.003 0.000 2.992 63 I HA 0.008 4.178 4.170 -0.000 0.000 0.309 63 I C -0.566 175.546 176.117 -0.009 0.000 1.170 63 I CA 1.337 62.634 61.300 -0.005 0.000 1.862 63 I CB -1.556 36.441 38.000 -0.004 0.000 1.579 63 I HN 0.632 nan 8.210 nan 0.000 0.885 64 S N 7.039 122.732 115.700 -0.011 0.000 2.732 64 S HA 0.658 5.128 4.470 -0.000 0.000 0.293 64 S C -0.286 174.298 174.600 -0.026 0.000 1.159 64 S CA -0.855 57.334 58.200 -0.019 0.000 0.847 64 S CB 2.456 65.645 63.200 -0.017 0.000 1.169 64 S HN 0.525 nan 8.310 nan 0.000 0.501 65 R N 0.539 121.014 120.500 -0.043 0.000 2.856 65 R HA 0.412 4.752 4.340 -0.000 0.000 0.258 65 R C 0.382 176.634 176.300 -0.080 0.000 1.066 65 R CA -0.578 55.486 56.100 -0.061 0.000 1.045 65 R CB 0.715 30.968 30.300 -0.079 0.000 1.178 65 R HN 0.722 nan 8.270 nan 0.000 0.499 66 E N 0.609 120.752 120.200 -0.095 0.000 2.371 66 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 66 E C 0.828 177.276 176.600 -0.253 0.000 1.012 66 E CA 0.849 57.195 56.400 -0.090 0.000 0.860 66 E CB 0.216 29.896 29.700 -0.032 0.000 0.811 66 E HN 0.525 nan 8.360 nan 0.000 0.502 67 D N 0.658 120.784 120.400 -0.457 0.000 2.183 67 D HA -0.116 4.524 4.640 -0.000 0.000 0.205 67 D C 2.030 178.079 176.300 -0.420 0.000 0.962 67 D CA 0.529 54.010 54.000 -0.865 0.000 0.849 67 D CB -0.447 39.869 40.800 -0.808 0.000 0.978 67 D HN 0.123 nan 8.370 nan 0.000 0.488 68 V N 0.688 120.467 119.914 -0.224 0.000 2.446 68 V HA -0.018 4.102 4.120 -0.000 0.000 0.244 68 V C 2.350 178.408 176.094 -0.060 0.000 1.039 68 V CA 1.019 63.252 62.300 -0.112 0.000 1.045 68 V CB -0.381 31.397 31.823 -0.076 0.000 0.681 68 V HN -0.003 nan 8.190 nan 0.000 0.459 69 R N 0.085 120.553 120.500 -0.053 0.000 2.285 69 R HA 0.040 4.380 4.340 -0.000 0.000 0.213 69 R C 2.098 178.406 176.300 0.014 0.000 1.068 69 R CA 1.147 57.240 56.100 -0.012 0.000 1.004 69 R CB -0.329 29.968 30.300 -0.004 0.000 0.873 69 R HN 0.628 nan 8.270 nan 0.000 0.467 70 A N -0.012 122.812 122.820 0.007 0.000 1.997 70 A HA 0.019 4.339 4.320 -0.000 0.000 0.212 70 A C 2.015 179.647 177.584 0.080 0.000 1.178 70 A CA 0.251 52.323 52.037 0.059 0.000 0.698 70 A CB -0.036 19.027 19.000 0.104 0.000 0.842 70 A HN 0.163 nan 8.150 nan 0.000 0.458 71 V N -0.479 119.470 119.914 0.060 0.000 2.719 71 V HA -0.044 4.075 4.120 -0.000 0.000 0.252 71 V C 1.880 178.057 176.094 0.137 0.000 1.065 71 V CA 1.429 63.802 62.300 0.122 0.000 1.086 71 V CB -0.249 31.631 31.823 0.094 0.000 0.700 71 V HN 0.439 nan 8.190 nan 0.000 0.467 72 L N 0.168 121.436 121.223 0.075 0.000 2.558 72 L HA 0.297 4.637 4.340 -0.000 0.000 0.225 72 L C 2.360 179.264 176.870 0.057 0.000 1.128 72 L CA 1.316 56.190 54.840 0.056 0.000 0.868 72 L CB -0.641 41.435 42.059 0.028 0.000 1.006 72 L HN 0.303 nan 8.230 nan 0.000 0.454 73 A N -0.949 121.916 122.820 0.075 0.000 2.014 73 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 73 A C 2.261 179.890 177.584 0.074 0.000 1.163 73 A CA 1.675 53.753 52.037 0.068 0.000 0.652 73 A CB -0.255 18.788 19.000 0.073 0.000 0.808 73 A HN 0.460 nan 8.150 nan 0.000 0.449 74 S N -1.811 113.957 115.700 0.113 0.000 2.589 74 S HA 0.261 4.731 4.470 -0.000 0.000 0.235 74 S C 1.528 176.122 174.600 -0.011 0.000 1.051 74 S CA 0.273 58.532 58.200 0.097 0.000 0.978 74 S CB -0.418 62.931 63.200 0.248 0.000 0.929 74 S HN 0.342 nan 8.310 nan 0.000 0.523 75 I N 1.583 122.149 120.570 -0.006 0.000 2.277 75 I HA -0.012 4.158 4.170 -0.000 0.000 0.243 75 I C 0.264 176.352 176.117 -0.048 0.000 1.094 75 I CA 0.366 61.622 61.300 -0.074 0.000 1.393 75 I CB -0.261 37.719 38.000 -0.033 0.000 1.078 75 I HN 0.345 nan 8.210 nan 0.000 0.417 76 C N 1.721 121.012 119.300 -0.015 0.000 3.756 76 C HA -0.049 4.411 4.460 -0.000 0.000 0.306 76 C C -1.868 173.112 174.990 -0.016 0.000 1.131 76 C CA -1.686 57.325 59.018 -0.012 0.000 2.333 76 C CB -2.901 24.829 27.740 -0.017 0.000 1.414 76 C HN 0.320 nan 8.230 nan 0.000 0.576 77 P HA 0.519 nan 4.420 nan 0.000 0.280 77 P C 0.696 177.991 177.300 -0.008 0.000 1.244 77 P CA -0.079 63.015 63.100 -0.010 0.000 0.784 77 P CB 0.868 32.565 31.700 -0.006 0.000 0.913 78 I N 0.302 120.866 120.570 -0.010 0.000 2.512 78 I HA 0.004 4.174 4.170 -0.000 0.000 0.247 78 I C 0.862 176.975 176.117 -0.006 0.000 1.094 78 I CA 0.773 62.068 61.300 -0.008 0.000 1.427 78 I CB -0.545 37.449 38.000 -0.010 0.000 1.149 78 I HN 0.263 nan 8.210 nan 0.000 0.438 79 T N 2.971 117.522 114.554 -0.006 0.000 2.910 79 T HA 0.120 4.470 4.350 -0.000 0.000 0.293 79 T C -1.576 173.122 174.700 -0.004 0.000 1.015 79 T CA -1.152 60.945 62.100 -0.005 0.000 1.094 79 T CB 0.916 69.781 68.868 -0.005 0.000 0.968 79 T HN 0.050 nan 8.240 nan 0.000 0.521 80 P HA -0.144 nan 4.420 nan 0.000 0.218 80 P C 0.841 178.140 177.300 -0.002 0.000 1.146 80 P CA 1.139 64.237 63.100 -0.002 0.000 0.813 80 P CB 0.252 31.951 31.700 -0.002 0.000 0.778 81 D N -0.034 120.364 120.400 -0.003 0.000 2.123 81 D HA -0.136 4.504 4.640 -0.000 0.000 0.200 81 D C 1.933 178.231 176.300 -0.003 0.000 0.976 81 D CA 1.017 55.016 54.000 -0.003 0.000 0.831 81 D CB -0.218 40.580 40.800 -0.003 0.000 0.974 81 D HN 0.197 nan 8.370 nan 0.000 0.469 82 E N 0.581 120.778 120.200 -0.004 0.000 2.268 82 E HA -0.090 4.260 4.350 -0.000 0.000 0.195 82 E C 1.776 178.374 176.600 -0.003 0.000 0.995 82 E CA 0.165 56.562 56.400 -0.004 0.000 0.836 82 E CB 0.076 29.772 29.700 -0.007 0.000 0.763 82 E HN -0.035 nan 8.360 nan 0.000 0.491 83 V N -0.076 119.837 119.914 -0.002 0.000 3.235 83 V HA 0.032 4.152 4.120 -0.000 0.000 0.259 83 V C 1.749 177.843 176.094 -0.000 0.000 1.133 83 V CA 0.780 63.079 62.300 -0.001 0.000 1.128 83 V CB -0.252 31.571 31.823 -0.001 0.000 0.757 83 V HN 0.166 nan 8.190 nan 0.000 0.469 84 R N 0.415 120.914 120.500 -0.001 0.000 2.316 84 R HA -0.041 4.299 4.340 -0.000 0.000 0.202 84 R C 2.058 178.358 176.300 0.000 0.000 1.029 84 R CA 1.057 57.156 56.100 -0.001 0.000 1.018 84 R CB -0.182 30.117 30.300 -0.001 0.000 0.888 84 R HN 0.711 nan 8.270 nan 0.000 0.471 85 S N -0.098 115.603 115.700 0.001 0.000 2.660 85 S HA 0.004 4.474 4.470 -0.000 0.000 0.228 85 S C 0.654 175.257 174.600 0.005 0.000 0.966 85 S CA 0.326 58.528 58.200 0.003 0.000 0.940 85 S CB -0.076 63.126 63.200 0.003 0.000 0.773 85 S HN 0.092 nan 8.310 nan 0.000 0.535 86 I N 1.281 121.853 120.570 0.003 0.000 2.905 86 I HA 0.393 4.563 4.170 -0.000 0.000 0.297 86 I C 0.035 176.151 176.117 -0.002 0.000 1.358 86 I CA -0.009 61.292 61.300 0.002 0.000 0.975 86 I CB 1.295 39.296 38.000 0.002 0.000 1.857 86 I HN 0.102 nan 8.210 nan 0.000 0.612 87 L N 3.249 124.471 121.223 -0.001 0.000 2.640 87 L HA 0.259 4.599 4.340 -0.000 0.000 0.230 87 L C 2.015 178.884 176.870 -0.003 0.000 1.123 87 L CA 0.505 55.344 54.840 -0.002 0.000 0.900 87 L CB 0.032 42.090 42.059 -0.001 0.000 1.146 87 L HN 0.479 nan 8.230 nan 0.000 0.484 88 I N -3.337 117.232 120.570 -0.001 0.000 2.585 88 I HA -0.073 4.097 4.170 -0.000 0.000 0.254 88 I C 1.748 177.862 176.117 -0.006 0.000 1.129 88 I CA 1.362 62.662 61.300 -0.001 0.000 1.455 88 I CB -0.720 37.282 38.000 0.003 0.000 1.111 88 I HN 0.190 nan 8.210 nan 0.000 0.433 89 M N 1.179 120.773 119.600 -0.011 0.000 2.618 89 M HA -0.004 4.476 4.480 -0.000 0.000 0.240 89 M C 0.385 176.673 176.300 -0.020 0.000 1.123 89 M CA 0.846 56.133 55.300 -0.021 0.000 1.060 89 M CB -0.301 32.280 32.600 -0.031 0.000 1.535 89 M HN 0.176 nan 8.290 nan 0.000 0.507 90 D N -1.524 118.868 120.400 -0.013 0.000 2.454 90 D HA 0.022 4.662 4.640 -0.000 0.000 0.214 90 D C 1.826 178.121 176.300 -0.009 0.000 1.088 90 D CA 0.349 54.342 54.000 -0.011 0.000 0.855 90 D CB 0.074 40.869 40.800 -0.009 0.000 1.025 90 D HN 0.044 nan 8.370 nan 0.000 0.502 91 S N 0.196 115.892 115.700 -0.007 0.000 2.469 91 S HA -0.065 4.405 4.470 -0.000 0.000 0.238 91 S C 0.825 175.422 174.600 -0.006 0.000 0.998 91 S CA 0.382 58.579 58.200 -0.005 0.000 0.957 91 S CB -0.300 62.898 63.200 -0.003 0.000 0.764 91 S HN 0.150 nan 8.310 nan 0.000 0.514 92 N N 1.202 119.897 118.700 -0.008 0.000 2.467 92 N HA 0.611 5.351 4.740 -0.000 0.000 0.262 92 N C 0.335 175.840 175.510 -0.008 0.000 1.234 92 N CA 0.476 53.521 53.050 -0.009 0.000 0.952 92 N CB 1.005 39.484 38.487 -0.013 0.000 1.158 92 N HN 0.524 nan 8.380 nan 0.000 0.463 93 R N 0.000 120.496 120.500 -0.007 0.000 2.786 93 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 93 R CA 0.000 nan 56.100 nan 0.000 0.921 93 R CB 0.000 nan 30.300 nan 0.000 0.687 93 R HN 0.000 nan 8.270 nan 0.000 0.535