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 2y0s_1_F DATA FIRST_RESID 3 DATA SEQUENCE SVYIVEEHYI PYSVAKKLLS DVIKSGSSSN LLQRTYDYLN SVEKCDAESA DATA SEQUENCE QKVVEELSSI ISREDVRAVL ASICPITPDE VRSILIMDSN 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 0.000 174.537 174.600 -0.105 0.000 1.055 3 S CA 0.000 58.135 58.200 -0.108 0.000 1.107 3 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 4 V N 4.095 123.891 119.914 -0.196 0.000 2.666 4 V HA 0.395 4.515 4.120 -0.000 0.000 0.261 4 V C -1.885 174.133 176.094 -0.127 0.000 0.892 4 V CA -0.425 61.805 62.300 -0.118 0.000 0.937 4 V CB -0.072 31.703 31.823 -0.080 0.000 1.063 4 V HN 0.899 nan 8.190 nan 0.000 0.494 5 Y N 4.795 125.089 120.300 -0.009 0.000 2.587 5 Y HA 0.405 4.955 4.550 -0.000 0.000 0.344 5 Y C 0.650 176.543 175.900 -0.012 0.000 1.061 5 Y CA -0.111 57.983 58.100 -0.009 0.000 1.370 5 Y CB 0.428 38.883 38.460 -0.007 0.000 1.163 5 Y HN 0.440 nan 8.280 nan 0.000 0.527 6 I N 4.516 125.145 120.570 0.098 0.000 2.452 6 I HA -0.017 4.153 4.170 -0.000 0.000 0.287 6 I C 0.987 177.137 176.117 0.055 0.000 1.079 6 I CA 0.211 61.541 61.300 0.050 0.000 1.387 6 I CB 0.805 38.813 38.000 0.013 0.000 1.404 6 I HN 0.611 nan 8.210 nan 0.000 0.522 7 V N 3.411 123.346 119.914 0.035 0.000 3.570 7 V HA 0.377 4.497 4.120 -0.000 0.000 0.257 7 V C 0.537 176.625 176.094 -0.010 0.000 1.272 7 V CA 0.689 63.001 62.300 0.020 0.000 1.079 7 V CB 0.224 32.061 31.823 0.023 0.000 0.829 7 V HN 0.670 nan 8.190 nan 0.000 0.454 8 E N 0.812 120.999 120.200 -0.022 0.000 2.317 8 E HA 0.541 4.891 4.350 -0.000 0.000 0.270 8 E C -1.191 175.351 176.600 -0.097 0.000 0.885 8 E CA -0.276 56.084 56.400 -0.068 0.000 0.760 8 E CB 2.246 31.936 29.700 -0.016 0.000 1.227 8 E HN 0.483 nan 8.360 nan 0.000 0.434 9 E N 1.796 121.892 120.200 -0.173 0.000 3.132 9 E HA 0.206 4.556 4.350 -0.000 0.000 0.241 9 E C -1.032 175.461 176.600 -0.178 0.000 1.196 9 E CA -0.123 56.184 56.400 -0.155 0.000 0.869 9 E CB 0.691 30.361 29.700 -0.051 0.000 1.387 9 E HN 0.389 nan 8.360 nan 0.000 0.393 10 H N -0.214 118.803 119.070 -0.088 0.000 2.525 10 H HA 0.357 4.913 4.556 0.000 0.000 0.340 10 H C -1.023 174.207 175.328 -0.163 0.000 1.168 10 H CA -0.455 55.585 56.048 -0.014 0.000 1.247 10 H CB 1.233 30.992 29.762 -0.005 0.000 1.568 10 H HN 0.254 nan 8.280 nan 0.000 0.536 11 Y N 1.454 121.844 120.300 0.150 0.000 2.335 11 Y HA 0.314 4.864 4.550 -0.000 0.000 0.338 11 Y C -0.337 175.587 175.900 0.040 0.000 0.977 11 Y CA -0.610 57.530 58.100 0.066 0.000 1.114 11 Y CB 0.864 39.352 38.460 0.047 0.000 1.182 11 Y HN 0.353 nan 8.280 nan 0.000 0.463 12 I N 6.575 127.199 120.570 0.091 0.000 2.336 12 I HA 0.329 4.499 4.170 -0.000 0.000 0.292 12 I C -2.045 174.090 176.117 0.029 0.000 0.991 12 I CA -2.095 59.229 61.300 0.040 0.000 1.227 12 I CB 1.055 39.047 38.000 -0.012 0.000 1.366 12 I HN 0.402 nan 8.210 nan 0.000 0.466 13 P HA 0.057 nan 4.420 nan 0.000 0.272 13 P C 0.140 177.484 177.300 0.073 0.000 1.230 13 P CA -0.099 63.057 63.100 0.094 0.000 0.788 13 P CB 0.654 32.422 31.700 0.113 0.000 0.949 14 Y N 0.386 120.714 120.300 0.048 0.000 2.151 14 Y HA -0.257 4.293 4.550 0.000 0.000 0.284 14 Y C 2.875 178.784 175.900 0.016 0.000 1.166 14 Y CA 2.526 60.653 58.100 0.045 0.000 1.163 14 Y CB -1.164 37.315 38.460 0.031 0.000 0.974 14 Y HN 0.395 nan 8.280 nan 0.000 0.511 15 S N -1.259 114.536 115.700 0.160 0.000 2.357 15 S HA -0.140 4.330 4.470 -0.000 0.000 0.221 15 S C 2.042 176.667 174.600 0.042 0.000 1.031 15 S CA 1.020 59.264 58.200 0.074 0.000 0.982 15 S CB -1.075 62.156 63.200 0.051 0.000 0.853 15 S HN 0.247 nan 8.310 nan 0.000 0.458 16 V N 1.898 121.836 119.914 0.040 0.000 3.217 16 V HA 0.202 4.322 4.120 -0.000 0.000 0.264 16 V C 2.526 178.629 176.094 0.015 0.000 1.135 16 V CA 1.025 63.337 62.300 0.021 0.000 1.142 16 V CB -0.851 30.981 31.823 0.015 0.000 0.754 16 V HN 0.603 nan 8.190 nan 0.000 0.484 17 A N -0.487 122.343 122.820 0.018 0.000 2.125 17 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 17 A C 2.180 179.778 177.584 0.024 0.000 1.156 17 A CA 1.574 53.619 52.037 0.013 0.000 0.671 17 A CB -0.360 18.644 19.000 0.006 0.000 0.794 17 A HN 0.589 nan 8.150 nan 0.000 0.459 18 K N 0.139 120.550 120.400 0.018 0.000 2.002 18 K HA -0.095 4.225 4.320 -0.000 0.000 0.209 18 K C 1.047 177.665 176.600 0.029 0.000 1.048 18 K CA 1.439 57.733 56.287 0.011 0.000 0.930 18 K CB -0.167 32.322 32.500 -0.019 0.000 0.714 18 K HN 0.328 nan 8.250 nan 0.000 0.438 19 K N 0.858 121.270 120.400 0.020 0.000 2.706 19 K HA -0.002 4.318 4.320 -0.000 0.000 0.217 19 K C 0.667 177.281 176.600 0.022 0.000 1.019 19 K CA 0.192 56.493 56.287 0.023 0.000 1.181 19 K CB 0.193 32.701 32.500 0.014 0.000 0.940 19 K HN 0.026 nan 8.250 nan 0.000 0.491 20 L N -1.401 119.838 121.223 0.028 0.000 2.806 20 L HA 0.080 4.420 4.340 -0.000 0.000 0.242 20 L C 1.049 177.941 176.870 0.036 0.000 1.068 20 L CA 0.425 55.279 54.840 0.023 0.000 0.923 20 L CB 0.331 42.398 42.059 0.012 0.000 1.364 20 L HN 0.029 nan 8.230 nan 0.000 0.511 21 L N -0.545 120.711 121.223 0.055 0.000 2.591 21 L HA 0.110 4.450 4.340 -0.000 0.000 0.228 21 L C 2.114 179.049 176.870 0.109 0.000 1.133 21 L CA 0.908 55.795 54.840 0.078 0.000 0.880 21 L CB -0.259 41.860 42.059 0.099 0.000 1.033 21 L HN 0.286 nan 8.230 nan 0.000 0.450 22 S N -2.940 112.823 115.700 0.105 0.000 2.492 22 S HA 0.004 4.474 4.470 -0.000 0.000 0.218 22 S C 1.328 175.963 174.600 0.059 0.000 1.016 22 S CA 0.108 58.377 58.200 0.115 0.000 0.916 22 S CB -0.093 63.188 63.200 0.135 0.000 0.791 22 S HN 0.261 nan 8.310 nan 0.000 0.513 23 D N 1.679 122.105 120.400 0.043 0.000 2.312 23 D HA 0.036 4.676 4.640 -0.000 0.000 0.211 23 D C 1.757 178.067 176.300 0.017 0.000 0.964 23 D CA 0.395 54.410 54.000 0.026 0.000 0.877 23 D CB -0.172 40.640 40.800 0.020 0.000 0.924 23 D HN 0.345 nan 8.370 nan 0.000 0.515 24 V N 0.744 120.669 119.914 0.019 0.000 3.041 24 V HA -0.052 4.068 4.120 -0.000 0.000 0.260 24 V C 0.786 176.878 176.094 -0.003 0.000 1.105 24 V CA 0.652 62.957 62.300 0.008 0.000 1.125 24 V CB -0.199 31.631 31.823 0.011 0.000 0.730 24 V HN 0.097 nan 8.190 nan 0.000 0.479 25 I N 0.850 121.417 120.570 -0.005 0.000 3.525 25 I HA 0.231 4.401 4.170 -0.000 0.000 0.311 25 I C 0.949 177.056 176.117 -0.017 0.000 1.329 25 I CA 0.671 61.955 61.300 -0.026 0.000 1.382 25 I CB -1.010 36.958 38.000 -0.054 0.000 1.328 25 I HN 0.335 nan 8.210 nan 0.000 0.493 26 K N 0.066 120.461 120.400 -0.009 0.000 2.585 26 K HA 0.116 4.436 4.320 -0.000 0.000 0.210 26 K C 1.107 177.704 176.600 -0.006 0.000 1.294 26 K CA 0.354 56.638 56.287 -0.006 0.000 1.025 26 K CB 0.960 33.460 32.500 0.000 0.000 1.076 26 K HN 0.401 nan 8.250 nan 0.000 0.613 27 S N -1.584 114.111 115.700 -0.008 0.000 4.193 27 S HA 0.125 4.595 4.470 -0.000 0.000 0.211 27 S C 0.842 175.436 174.600 -0.009 0.000 1.162 27 S CA 0.012 58.208 58.200 -0.007 0.000 1.039 27 S CB 0.399 63.596 63.200 -0.004 0.000 1.371 27 S HN 0.054 nan 8.310 nan 0.000 0.550 28 G N 3.350 112.144 108.800 -0.009 0.000 2.504 28 G HA2 0.511 4.471 3.960 -0.000 0.000 0.326 28 G HA3 0.511 4.471 3.960 -0.000 0.000 0.326 28 G C -0.095 174.796 174.900 -0.016 0.000 1.073 28 G CA -0.019 45.075 45.100 -0.011 0.000 1.030 28 G HN 0.796 nan 8.290 nan 0.000 0.448 29 S N 2.006 117.694 115.700 -0.020 0.000 2.552 29 S HA 0.360 4.830 4.470 -0.000 0.000 0.289 29 S C 0.915 175.499 174.600 -0.026 0.000 1.304 29 S CA -0.159 58.023 58.200 -0.029 0.000 1.063 29 S CB 0.958 64.139 63.200 -0.031 0.000 0.848 29 S HN 1.033 nan 8.310 nan 0.000 0.499 30 S N 2.667 118.347 115.700 -0.032 0.000 2.632 30 S HA 0.580 5.050 4.470 -0.000 0.000 0.267 30 S C 0.492 175.080 174.600 -0.021 0.000 1.276 30 S CA -0.372 57.815 58.200 -0.022 0.000 0.998 30 S CB 0.714 63.903 63.200 -0.019 0.000 0.953 30 S HN 1.185 nan 8.310 nan 0.000 0.547 31 S N 0.946 116.639 115.700 -0.011 0.000 2.646 31 S HA 0.298 4.768 4.470 -0.000 0.000 0.273 31 S C 0.663 175.260 174.600 -0.004 0.000 1.168 31 S CA -0.541 57.654 58.200 -0.008 0.000 1.013 31 S CB -0.365 62.831 63.200 -0.006 0.000 1.098 31 S HN 0.709 nan 8.310 nan 0.000 0.544 32 N N -0.099 118.600 118.700 -0.001 0.000 2.381 32 N HA 0.062 4.802 4.740 -0.000 0.000 0.182 32 N C 1.318 176.835 175.510 0.012 0.000 1.025 32 N CA 0.609 53.662 53.050 0.005 0.000 0.888 32 N CB -0.705 37.785 38.487 0.004 0.000 0.965 32 N HN 0.439 nan 8.380 nan 0.000 0.438 33 L N -0.413 120.814 121.223 0.007 0.000 2.056 33 L HA -0.047 4.293 4.340 -0.000 0.000 0.207 33 L C 1.671 178.553 176.870 0.020 0.000 1.078 33 L CA 1.037 55.881 54.840 0.007 0.000 0.749 33 L CB -0.377 41.681 42.059 -0.001 0.000 0.901 33 L HN 0.131 nan 8.230 nan 0.000 0.433 34 L N -1.419 119.819 121.223 0.026 0.000 2.179 34 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 34 L C 2.483 179.404 176.870 0.084 0.000 1.096 34 L CA 1.249 56.118 54.840 0.049 0.000 0.779 34 L CB -0.615 41.466 42.059 0.036 0.000 0.922 34 L HN 0.261 nan 8.230 nan 0.000 0.443 35 Q N -0.773 119.061 119.800 0.056 0.000 2.226 35 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 35 Q C 2.299 178.376 176.000 0.128 0.000 0.975 35 Q CA 1.027 56.873 55.803 0.072 0.000 0.866 35 Q CB -0.094 28.657 28.738 0.021 0.000 0.915 35 Q HN 0.423 nan 8.270 nan 0.000 0.440 36 R N -0.382 120.175 120.500 0.095 0.000 2.066 36 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 36 R C 2.076 178.466 176.300 0.149 0.000 1.131 36 R CA 1.631 57.791 56.100 0.101 0.000 0.955 36 R CB -0.148 30.179 30.300 0.045 0.000 0.851 36 R HN 0.185 nan 8.270 nan 0.000 0.432 37 T N -0.046 114.592 114.554 0.139 0.000 3.023 37 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 37 T C 1.292 176.122 174.700 0.217 0.000 1.093 37 T CA 0.707 62.915 62.100 0.180 0.000 1.129 37 T CB -0.236 68.699 68.868 0.111 0.000 0.899 37 T HN 0.298 nan 8.240 nan 0.000 0.491 38 Y N 2.258 122.612 120.300 0.090 0.000 2.242 38 Y HA -0.137 4.413 4.550 -0.000 0.000 0.291 38 Y C 1.651 177.594 175.900 0.072 0.000 1.137 38 Y CA 1.427 59.568 58.100 0.069 0.000 1.181 38 Y CB -0.083 38.403 38.460 0.044 0.000 0.989 38 Y HN 0.147 nan 8.280 nan 0.000 0.527 39 D N -1.720 118.807 120.400 0.212 0.000 2.249 39 D HA -0.130 4.510 4.640 -0.000 0.000 0.205 39 D C 1.612 177.961 176.300 0.081 0.000 0.962 39 D CA 0.939 55.013 54.000 0.123 0.000 0.860 39 D CB -0.495 40.403 40.800 0.163 0.000 0.955 39 D HN 0.469 nan 8.370 nan 0.000 0.505 40 Y N 0.798 121.110 120.300 0.020 0.000 2.242 40 Y HA -0.093 4.457 4.550 0.000 0.000 0.291 40 Y C 1.653 177.559 175.900 0.009 0.000 1.137 40 Y CA 0.956 59.069 58.100 0.021 0.000 1.181 40 Y CB -0.103 38.382 38.460 0.042 0.000 0.989 40 Y HN -0.130 nan 8.280 nan 0.000 0.527 41 L N 0.947 122.133 121.223 -0.061 0.000 2.141 41 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 41 L C 1.884 178.633 176.870 -0.203 0.000 1.094 41 L CA 1.399 56.151 54.840 -0.146 0.000 0.763 41 L CB -1.024 41.005 42.059 -0.050 0.000 0.908 41 L HN 0.296 nan 8.230 nan 0.000 0.437 42 N N -0.999 117.578 118.700 -0.205 0.000 2.188 42 N HA -0.127 4.613 4.740 -0.000 0.000 0.184 42 N C 1.955 177.369 175.510 -0.159 0.000 1.018 42 N CA 1.485 54.431 53.050 -0.174 0.000 0.858 42 N CB -0.411 37.979 38.487 -0.162 0.000 0.989 42 N HN 0.450 nan 8.380 nan 0.000 0.426 43 S N -0.521 115.067 115.700 -0.188 0.000 2.496 43 S HA 0.075 4.545 4.470 -0.000 0.000 0.224 43 S C 1.786 176.252 174.600 -0.222 0.000 0.996 43 S CA 0.082 58.181 58.200 -0.169 0.000 0.927 43 S CB -0.207 62.914 63.200 -0.132 0.000 0.774 43 S HN 0.076 nan 8.310 nan 0.000 0.524 44 V N 1.407 121.120 119.914 -0.335 0.000 3.608 44 V HA 0.227 4.347 4.120 -0.000 0.000 0.269 44 V C 0.749 176.716 176.094 -0.211 0.000 1.245 44 V CA 0.087 62.182 62.300 -0.341 0.000 1.138 44 V CB -0.386 31.101 31.823 -0.560 0.000 0.841 44 V HN 0.580 nan 8.190 nan 0.000 0.451 45 E N 0.913 121.020 120.200 -0.156 0.000 2.292 45 E HA -0.014 4.336 4.350 -0.000 0.000 0.265 45 E C 0.300 176.844 176.600 -0.094 0.000 1.093 45 E CA 0.054 56.396 56.400 -0.097 0.000 0.922 45 E CB 0.383 30.036 29.700 -0.080 0.000 1.001 45 E HN 0.206 nan 8.360 nan 0.000 0.444 46 K N 3.285 123.631 120.400 -0.090 0.000 2.564 46 K HA 0.197 4.517 4.320 -0.000 0.000 0.205 46 K C -0.926 175.643 176.600 -0.053 0.000 1.053 46 K CA -0.091 56.149 56.287 -0.079 0.000 1.072 46 K CB 0.093 32.531 32.500 -0.103 0.000 0.822 46 K HN 0.609 nan 8.250 nan 0.000 0.497 47 C N -3.255 116.023 119.300 -0.037 0.000 3.258 47 C HA 0.622 5.082 4.460 -0.000 0.000 0.376 47 C C -1.139 173.842 174.990 -0.015 0.000 1.869 47 C CA -1.289 57.717 59.018 -0.020 0.000 1.189 47 C CB 0.955 28.691 27.740 -0.007 0.000 2.230 47 C HN 0.261 nan 8.230 nan 0.000 0.432 48 D N -0.367 120.028 120.400 -0.007 0.000 2.181 48 D HA 0.659 5.299 4.640 -0.000 0.000 0.248 48 D C 0.795 177.095 176.300 -0.000 0.000 1.020 48 D CA 0.151 54.147 54.000 -0.007 0.000 0.891 48 D CB 2.083 42.879 40.800 -0.006 0.000 1.187 48 D HN 0.877 nan 8.370 nan 0.000 0.443 49 A N 3.017 125.835 122.820 -0.003 0.000 1.929 49 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 49 A C 1.699 179.284 177.584 0.003 0.000 1.176 49 A CA 1.082 53.119 52.037 0.001 0.000 0.628 49 A CB -0.384 18.613 19.000 -0.005 0.000 0.816 49 A HN 0.739 nan 8.150 nan 0.000 0.444 50 E N -0.217 119.983 120.200 0.000 0.000 2.158 50 E HA -0.018 4.332 4.350 -0.000 0.000 0.191 50 E C 1.599 178.200 176.600 0.002 0.000 0.982 50 E CA 0.957 57.358 56.400 0.001 0.000 0.823 50 E CB 0.030 29.730 29.700 -0.000 0.000 0.766 50 E HN 0.494 nan 8.360 nan 0.000 0.468 51 S N 0.466 116.167 115.700 0.002 0.000 2.593 51 S HA 0.124 4.594 4.470 -0.000 0.000 0.217 51 S C 1.710 176.314 174.600 0.007 0.000 0.966 51 S CA 0.314 58.515 58.200 0.003 0.000 0.914 51 S CB 0.407 63.608 63.200 0.001 0.000 0.776 51 S HN 0.281 nan 8.310 nan 0.000 0.523 52 A N 1.579 124.405 122.820 0.010 0.000 1.968 52 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 52 A C 1.988 179.581 177.584 0.016 0.000 1.169 52 A CA 0.900 52.948 52.037 0.018 0.000 0.638 52 A CB -0.313 18.701 19.000 0.023 0.000 0.812 52 A HN 0.482 nan 8.150 nan 0.000 0.446 53 Q N -0.709 119.095 119.800 0.007 0.000 2.432 53 Q HA -0.010 4.330 4.340 -0.000 0.000 0.205 53 Q C 1.537 177.539 176.000 0.004 0.000 0.945 53 Q CA 0.846 56.650 55.803 0.002 0.000 0.924 53 Q CB 0.072 28.807 28.738 -0.005 0.000 1.016 53 Q HN 0.650 nan 8.270 nan 0.000 0.503 54 K N -0.387 120.017 120.400 0.006 0.000 2.242 54 K HA 0.011 4.331 4.320 -0.000 0.000 0.200 54 K C 1.951 178.557 176.600 0.009 0.000 1.050 54 K CA 0.443 56.733 56.287 0.006 0.000 0.981 54 K CB 0.167 32.670 32.500 0.004 0.000 0.795 54 K HN -0.034 nan 8.250 nan 0.000 0.477 55 V N 0.846 120.767 119.914 0.012 0.000 2.379 55 V HA -0.118 4.002 4.120 -0.000 0.000 0.245 55 V C 1.857 177.962 176.094 0.019 0.000 1.044 55 V CA 1.316 63.624 62.300 0.014 0.000 1.036 55 V CB 0.330 32.162 31.823 0.016 0.000 0.664 55 V HN 0.135 nan 8.190 nan 0.000 0.453 56 V N -0.080 119.848 119.914 0.024 0.000 3.041 56 V HA -0.102 4.018 4.120 -0.000 0.000 0.260 56 V C 2.291 178.400 176.094 0.026 0.000 1.105 56 V CA 2.056 64.374 62.300 0.030 0.000 1.125 56 V CB -0.331 31.516 31.823 0.040 0.000 0.730 56 V HN 0.689 nan 8.190 nan 0.000 0.479 57 E N -0.478 119.733 120.200 0.019 0.000 2.285 57 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 57 E C 1.884 178.493 176.600 0.015 0.000 0.997 57 E CA 1.025 57.435 56.400 0.017 0.000 0.845 57 E CB 0.129 29.836 29.700 0.011 0.000 0.782 57 E HN 0.705 nan 8.360 nan 0.000 0.491 58 E N 0.113 120.321 120.200 0.014 0.000 2.340 58 E HA 0.028 4.378 4.350 -0.000 0.000 0.194 58 E C 1.898 178.505 176.600 0.011 0.000 0.996 58 E CA 0.005 56.412 56.400 0.011 0.000 0.869 58 E CB 0.313 30.018 29.700 0.008 0.000 0.835 58 E HN 0.168 nan 8.360 nan 0.000 0.493 59 L N 1.256 122.487 121.223 0.014 0.000 2.109 59 L HA -0.042 4.298 4.340 -0.000 0.000 0.207 59 L C 1.217 178.094 176.870 0.012 0.000 1.086 59 L CA 0.481 55.328 54.840 0.013 0.000 0.760 59 L CB -0.123 41.946 42.059 0.016 0.000 0.910 59 L HN 0.030 nan 8.230 nan 0.000 0.437 60 S N -0.888 114.821 115.700 0.016 0.000 2.498 60 S HA 0.211 4.681 4.470 -0.000 0.000 0.314 60 S C 0.683 175.291 174.600 0.012 0.000 1.141 60 S CA -0.013 58.196 58.200 0.015 0.000 1.087 60 S CB 0.668 63.882 63.200 0.023 0.000 1.178 60 S HN 0.376 nan 8.310 nan 0.000 0.533 61 S N 2.672 118.377 115.700 0.008 0.000 2.699 61 S HA 0.331 4.801 4.470 -0.000 0.000 0.277 61 S C 0.201 174.803 174.600 0.004 0.000 1.062 61 S CA -0.428 57.776 58.200 0.007 0.000 1.116 61 S CB -0.484 62.719 63.200 0.006 0.000 0.977 61 S HN 0.608 nan 8.310 nan 0.000 0.498 62 I N 2.189 122.761 120.570 0.003 0.000 3.076 62 I HA 0.465 4.635 4.170 -0.000 0.000 0.313 62 I C 0.188 176.304 176.117 -0.001 0.000 1.053 62 I CA -1.353 59.948 61.300 0.001 0.000 1.048 62 I CB 1.032 39.032 38.000 -0.001 0.000 1.264 62 I HN 0.176 nan 8.210 nan 0.000 0.498 63 I N 2.877 123.446 120.570 -0.002 0.000 2.680 63 I HA 0.045 4.215 4.170 -0.000 0.000 0.286 63 I C -0.601 175.512 176.117 -0.007 0.000 1.144 63 I CA 1.463 62.761 61.300 -0.004 0.000 1.370 63 I CB -0.857 37.141 38.000 -0.004 0.000 1.420 63 I HN 0.561 nan 8.210 nan 0.000 0.540 64 S N 7.081 122.775 115.700 -0.009 0.000 2.565 64 S HA 0.562 5.032 4.470 -0.000 0.000 0.269 64 S C -0.523 174.064 174.600 -0.022 0.000 1.153 64 S CA -0.798 57.392 58.200 -0.016 0.000 0.835 64 S CB 2.245 65.437 63.200 -0.014 0.000 1.122 64 S HN 0.642 nan 8.310 nan 0.000 0.462 65 R N 0.563 121.039 120.500 -0.040 0.000 2.607 65 R HA 0.410 4.750 4.340 -0.000 0.000 0.261 65 R C 0.905 177.155 176.300 -0.084 0.000 1.051 65 R CA -0.667 55.397 56.100 -0.060 0.000 1.110 65 R CB 0.557 30.809 30.300 -0.080 0.000 1.158 65 R HN 0.709 nan 8.270 nan 0.000 0.543 66 E N 0.881 121.018 120.200 -0.106 0.000 2.106 66 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 66 E C 1.202 177.614 176.600 -0.314 0.000 0.984 66 E CA 1.928 58.263 56.400 -0.109 0.000 0.806 66 E CB 0.043 29.761 29.700 0.029 0.000 0.750 66 E HN 0.634 nan 8.360 nan 0.000 0.458 67 D N 0.379 120.434 120.400 -0.574 0.000 2.097 67 D HA -0.170 4.470 4.640 -0.000 0.000 0.195 67 D C 1.988 178.115 176.300 -0.288 0.000 0.989 67 D CA 1.007 54.567 54.000 -0.735 0.000 0.827 67 D CB -0.423 39.996 40.800 -0.634 0.000 0.966 67 D HN 0.063 nan 8.370 nan 0.000 0.456 68 V N -0.010 119.801 119.914 -0.173 0.000 2.379 68 V HA -0.082 4.038 4.120 -0.000 0.000 0.245 68 V C 2.324 178.393 176.094 -0.042 0.000 1.044 68 V CA 1.444 63.697 62.300 -0.078 0.000 1.036 68 V CB -0.375 31.414 31.823 -0.056 0.000 0.664 68 V HN 0.132 nan 8.190 nan 0.000 0.453 69 R N 0.117 120.590 120.500 -0.046 0.000 2.115 69 R HA 0.025 4.365 4.340 -0.000 0.000 0.230 69 R C 2.292 178.603 176.300 0.018 0.000 1.111 69 R CA 1.357 57.452 56.100 -0.009 0.000 0.976 69 R CB -0.470 29.828 30.300 -0.004 0.000 0.870 69 R HN 0.593 nan 8.270 nan 0.000 0.445 70 A N 0.305 123.136 122.820 0.018 0.000 2.021 70 A HA -0.019 4.301 4.320 -0.000 0.000 0.216 70 A C 2.103 179.753 177.584 0.110 0.000 1.163 70 A CA 0.635 52.717 52.037 0.076 0.000 0.676 70 A CB -0.129 18.949 19.000 0.130 0.000 0.818 70 A HN 0.188 nan 8.150 nan 0.000 0.453 71 V N -0.828 119.145 119.914 0.099 0.000 2.788 71 V HA -0.008 4.112 4.120 -0.000 0.000 0.251 71 V C 1.836 178.026 176.094 0.159 0.000 1.068 71 V CA 1.360 63.769 62.300 0.182 0.000 1.090 71 V CB -0.208 31.712 31.823 0.161 0.000 0.710 71 V HN 0.400 nan 8.190 nan 0.000 0.467 72 L N 0.515 121.787 121.223 0.081 0.000 2.558 72 L HA 0.329 4.669 4.340 -0.000 0.000 0.225 72 L C 2.373 179.270 176.870 0.045 0.000 1.128 72 L CA 1.354 56.222 54.840 0.047 0.000 0.868 72 L CB -0.682 41.391 42.059 0.023 0.000 1.006 72 L HN 0.332 nan 8.230 nan 0.000 0.454 73 A N -1.151 121.711 122.820 0.070 0.000 2.119 73 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 73 A C 2.183 179.803 177.584 0.060 0.000 1.153 73 A CA 1.551 53.624 52.037 0.061 0.000 0.692 73 A CB -0.273 18.769 19.000 0.070 0.000 0.799 73 A HN 0.464 nan 8.150 nan 0.000 0.458 74 S N -1.771 113.975 115.700 0.076 0.000 2.589 74 S HA 0.241 4.711 4.470 -0.000 0.000 0.235 74 S C 1.466 176.040 174.600 -0.043 0.000 1.051 74 S CA 0.252 58.481 58.200 0.047 0.000 0.978 74 S CB -0.483 62.806 63.200 0.148 0.000 0.929 74 S HN 0.343 nan 8.310 nan 0.000 0.523 75 I N 1.679 122.211 120.570 -0.063 0.000 2.286 75 I HA -0.036 4.134 4.170 -0.000 0.000 0.245 75 I C 0.206 176.283 176.117 -0.067 0.000 1.104 75 I CA 0.262 61.496 61.300 -0.109 0.000 1.397 75 I CB -0.362 37.580 38.000 -0.098 0.000 1.072 75 I HN 0.336 nan 8.210 nan 0.000 0.417 76 C N 1.626 120.904 119.300 -0.036 0.000 3.106 76 C HA -0.050 4.410 4.460 -0.000 0.000 0.292 76 C C -2.124 172.849 174.990 -0.029 0.000 1.009 76 C CA -1.605 57.397 59.018 -0.027 0.000 2.579 76 C CB -2.534 25.189 27.740 -0.029 0.000 1.535 76 C HN 0.279 nan 8.230 nan 0.000 0.470 77 P HA 0.555 nan 4.420 nan 0.000 0.293 77 P C 0.687 177.978 177.300 -0.015 0.000 1.300 77 P CA -0.226 62.863 63.100 -0.020 0.000 0.792 77 P CB 0.753 32.443 31.700 -0.015 0.000 0.925 78 I N 0.344 120.904 120.570 -0.016 0.000 2.512 78 I HA -0.002 4.168 4.170 -0.000 0.000 0.247 78 I C 0.637 176.747 176.117 -0.011 0.000 1.094 78 I CA 0.790 62.082 61.300 -0.013 0.000 1.427 78 I CB -0.531 37.461 38.000 -0.014 0.000 1.149 78 I HN 0.242 nan 8.210 nan 0.000 0.438 79 T N 3.460 118.008 114.554 -0.011 0.000 2.907 79 T HA 0.091 4.441 4.350 -0.000 0.000 0.298 79 T C -1.557 173.138 174.700 -0.008 0.000 1.017 79 T CA -1.097 60.998 62.100 -0.009 0.000 1.118 79 T CB 0.924 69.787 68.868 -0.009 0.000 0.948 79 T HN 0.112 nan 8.240 nan 0.000 0.531 80 P HA -0.096 nan 4.420 nan 0.000 0.221 80 P C 0.722 178.019 177.300 -0.006 0.000 1.145 80 P CA 0.994 64.091 63.100 -0.006 0.000 0.795 80 P CB 0.280 31.977 31.700 -0.005 0.000 0.775 81 D N 0.068 120.464 120.400 -0.006 0.000 2.194 81 D HA -0.121 4.519 4.640 -0.000 0.000 0.204 81 D C 1.934 178.230 176.300 -0.007 0.000 0.964 81 D CA 0.938 54.935 54.000 -0.006 0.000 0.846 81 D CB -0.188 40.608 40.800 -0.006 0.000 0.962 81 D HN 0.206 nan 8.370 nan 0.000 0.490 82 E N 0.661 120.856 120.200 -0.009 0.000 2.208 82 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 82 E C 1.835 178.428 176.600 -0.010 0.000 0.988 82 E CA 0.140 56.533 56.400 -0.011 0.000 0.828 82 E CB 0.034 29.726 29.700 -0.014 0.000 0.763 82 E HN -0.052 nan 8.360 nan 0.000 0.478 83 V N 0.385 120.294 119.914 -0.008 0.000 3.041 83 V HA -0.030 4.090 4.120 -0.000 0.000 0.260 83 V C 1.425 177.516 176.094 -0.005 0.000 1.105 83 V CA 1.047 63.343 62.300 -0.007 0.000 1.125 83 V CB -0.276 31.543 31.823 -0.006 0.000 0.730 83 V HN 0.181 nan 8.190 nan 0.000 0.479 84 R N 0.246 120.743 120.500 -0.005 0.000 2.328 84 R HA 0.030 4.370 4.340 -0.000 0.000 0.206 84 R C 1.936 178.234 176.300 -0.003 0.000 0.990 84 R CA 0.799 56.896 56.100 -0.004 0.000 1.085 84 R CB -0.194 30.104 30.300 -0.004 0.000 0.998 84 R HN 0.699 nan 8.270 nan 0.000 0.484 85 S N -0.058 115.640 115.700 -0.004 0.000 2.603 85 S HA 0.057 4.527 4.470 -0.000 0.000 0.220 85 S C 0.668 175.268 174.600 -0.001 0.000 0.967 85 S CA 0.121 58.319 58.200 -0.003 0.000 0.920 85 S CB -0.028 63.169 63.200 -0.006 0.000 0.773 85 S HN 0.073 nan 8.310 nan 0.000 0.529 86 I N 1.654 122.224 120.570 -0.001 0.000 2.503 86 I HA 0.427 4.597 4.170 -0.000 0.000 0.277 86 I C 0.018 176.134 176.117 -0.002 0.000 1.078 86 I CA -0.126 61.175 61.300 0.000 0.000 1.184 86 I CB 1.363 39.363 38.000 0.000 0.000 1.353 86 I HN 0.064 nan 8.210 nan 0.000 0.490 87 L N 4.758 125.980 121.223 -0.001 0.000 2.730 87 L HA 0.251 4.591 4.340 -0.000 0.000 0.236 87 L C 2.144 179.013 176.870 -0.002 0.000 1.061 87 L CA 0.369 55.208 54.840 -0.002 0.000 0.898 87 L CB -0.077 41.981 42.059 -0.001 0.000 1.270 87 L HN 0.527 nan 8.230 nan 0.000 0.500 88 I N -2.099 118.471 120.570 0.001 0.000 2.530 88 I HA -0.237 3.933 4.170 -0.000 0.000 0.257 88 I C 1.872 177.988 176.117 -0.001 0.000 1.179 88 I CA 1.835 63.136 61.300 0.002 0.000 1.440 88 I CB -0.986 37.018 38.000 0.006 0.000 1.087 88 I HN 0.317 nan 8.210 nan 0.000 0.440 89 M N 0.705 120.303 119.600 -0.004 0.000 2.501 89 M HA 0.005 4.485 4.480 -0.000 0.000 0.261 89 M C 1.039 177.330 176.300 -0.015 0.000 1.129 89 M CA 0.912 56.205 55.300 -0.012 0.000 1.126 89 M CB -0.228 32.364 32.600 -0.014 0.000 1.359 89 M HN 0.077 nan 8.290 nan 0.000 0.471 90 D N -0.355 120.038 120.400 -0.010 0.000 2.347 90 D HA -0.060 4.580 4.640 -0.000 0.000 0.215 90 D C 1.935 178.230 176.300 -0.008 0.000 0.976 90 D CA 0.611 54.605 54.000 -0.010 0.000 0.884 90 D CB 0.008 40.803 40.800 -0.007 0.000 0.915 90 D HN 0.102 nan 8.370 nan 0.000 0.526 91 S N -0.269 115.427 115.700 -0.007 0.000 2.428 91 S HA -0.031 4.439 4.470 -0.000 0.000 0.230 91 S C 1.041 175.638 174.600 -0.006 0.000 1.014 91 S CA 0.109 58.306 58.200 -0.005 0.000 0.957 91 S CB -0.073 63.126 63.200 -0.003 0.000 0.784 91 S HN 0.135 nan 8.310 nan 0.000 0.499 92 N N 0.000 118.695 118.700 -0.009 0.000 1.763 92 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 92 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 92 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 92 N HN 0.000 nan 8.380 nan 0.000 0.667