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 1ylq_1_A DATA FIRST_RESID -2 DATA SEQUENCE AGHMKEIKEI TKKDVQDAEI YLYGSVVEGD YSIGLSDIDV AIVSDVFEDR DATA SEQUENCE NRKLEFFGKI TKKFFDSPFE FHILTKKEWK MSKRFIRKYR RLD 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 -2 A HA 0.000 nan 4.320 nan 0.000 0.244 -2 A C 0.000 177.745 177.584 0.268 0.000 1.274 -2 A CA 0.000 52.110 52.037 0.122 0.000 0.836 -2 A CB 0.000 19.043 19.000 0.071 0.000 0.831 -1 G N -0.256 108.670 108.800 0.210 0.000 2.187 -1 G HA2 -0.356 3.609 3.960 0.007 0.000 0.261 -1 G HA3 -0.356 3.609 3.960 0.007 0.000 0.261 -1 G C 0.706 175.794 174.900 0.314 0.000 1.000 -1 G CA 1.279 46.505 45.100 0.211 0.000 0.718 -1 G HN 0.885 nan 8.290 nan 0.000 0.519 0 H N -1.270 117.915 119.070 0.191 0.000 2.395 0 H HA 0.116 4.676 4.556 0.006 0.000 0.299 0 H C 2.838 178.170 175.328 0.006 0.000 1.070 0 H CA 1.274 57.467 56.048 0.242 0.000 1.356 0 H CB 0.074 30.102 29.762 0.445 0.000 1.401 0 H HN 0.506 nan 8.280 nan 0.000 0.524 1 M N 0.885 120.557 119.600 0.120 0.000 2.159 1 M HA -0.162 4.323 4.480 0.007 0.000 0.263 1 M C 2.392 178.688 176.300 -0.007 0.000 1.063 1 M CA 1.335 56.608 55.300 -0.045 0.000 1.110 1 M CB 0.032 32.644 32.600 0.019 0.000 1.374 1 M HN 0.073 nan 8.290 nan 0.000 0.411 2 K N 0.176 120.612 120.400 0.059 0.000 2.063 2 K HA -0.244 4.080 4.320 0.007 0.000 0.208 2 K C 1.819 178.459 176.600 0.068 0.000 1.048 2 K CA 1.829 58.151 56.287 0.059 0.000 0.928 2 K CB -0.039 32.505 32.500 0.073 0.000 0.713 2 K HN 0.343 nan 8.250 nan 0.000 0.442 3 E N 0.416 120.684 120.200 0.114 0.000 2.047 3 E HA -0.145 4.210 4.350 0.007 0.000 0.191 3 E C 2.013 178.729 176.600 0.192 0.000 0.987 3 E CA 1.359 57.862 56.400 0.172 0.000 0.799 3 E CB -0.037 29.843 29.700 0.300 0.000 0.752 3 E HN 0.297 nan 8.360 nan 0.000 0.449 4 I N 0.828 121.453 120.570 0.091 0.000 2.145 4 I HA -0.347 3.827 4.170 0.007 0.000 0.244 4 I C 2.454 178.599 176.117 0.047 0.000 1.075 4 I CA 1.344 62.630 61.300 -0.022 0.000 1.332 4 I CB -0.264 37.561 38.000 -0.291 0.000 1.033 4 I HN 0.033 nan 8.210 nan 0.000 0.410 5 K N 0.756 121.169 120.400 0.022 0.000 2.097 5 K HA -0.176 4.149 4.320 0.007 0.000 0.205 5 K C 2.058 178.689 176.600 0.052 0.000 1.050 5 K CA 1.269 57.573 56.287 0.028 0.000 0.938 5 K CB 0.026 32.530 32.500 0.006 0.000 0.718 5 K HN 0.143 nan 8.250 nan 0.000 0.442 6 E N 0.469 120.703 120.200 0.056 0.000 2.047 6 E HA -0.127 4.228 4.350 0.007 0.000 0.191 6 E C 2.083 178.724 176.600 0.069 0.000 0.987 6 E CA 1.211 57.642 56.400 0.053 0.000 0.799 6 E CB -0.272 29.453 29.700 0.042 0.000 0.752 6 E HN 0.367 nan 8.360 nan 0.000 0.449 7 I N 0.984 121.605 120.570 0.085 0.000 2.208 7 I HA -0.294 3.880 4.170 0.007 0.000 0.245 7 I C 2.310 178.553 176.117 0.211 0.000 1.097 7 I CA 1.445 62.801 61.300 0.093 0.000 1.363 7 I CB -0.398 37.629 38.000 0.044 0.000 1.051 7 I HN 0.079 nan 8.210 nan 0.000 0.413 8 T N 0.254 114.962 114.554 0.256 0.000 2.701 8 T HA -0.126 4.228 4.350 0.007 0.000 0.263 8 T C 1.915 176.705 174.700 0.151 0.000 1.040 8 T CA 1.070 63.386 62.100 0.361 0.000 1.147 8 T CB -0.063 68.956 68.868 0.252 0.000 0.865 8 T HN 0.073 nan 8.240 nan 0.000 0.426 9 K N 1.320 121.768 120.400 0.080 0.000 2.283 9 K HA 0.090 4.414 4.320 0.007 0.000 0.202 9 K C 2.076 178.692 176.600 0.028 0.000 1.048 9 K CA 0.794 57.096 56.287 0.024 0.000 0.948 9 K CB -0.265 32.241 32.500 0.010 0.000 0.742 9 K HN 0.329 nan 8.250 nan 0.000 0.458 10 K N 0.797 121.232 120.400 0.058 0.000 2.097 10 K HA -0.150 4.175 4.320 0.007 0.000 0.205 10 K C 1.614 178.248 176.600 0.056 0.000 1.050 10 K CA 1.536 57.852 56.287 0.049 0.000 0.938 10 K CB 0.093 32.624 32.500 0.052 0.000 0.718 10 K HN -0.012 nan 8.250 nan 0.000 0.442 11 D N -0.284 120.179 120.400 0.105 0.000 2.202 11 D HA -0.034 4.610 4.640 0.007 0.000 0.214 11 D C -0.232 176.065 176.300 -0.004 0.000 0.967 11 D CA 0.756 54.822 54.000 0.111 0.000 0.871 11 D CB 0.555 41.544 40.800 0.314 0.000 1.020 11 D HN -0.077 nan 8.370 nan 0.000 0.474 12 V N 2.640 122.510 119.914 -0.073 0.000 2.305 12 V HA 0.166 4.290 4.120 0.007 0.000 0.275 12 V C 1.068 177.075 176.094 -0.144 0.000 1.020 12 V CA -0.393 61.787 62.300 -0.200 0.000 0.811 12 V CB 1.248 32.806 31.823 -0.441 0.000 1.031 12 V HN 0.095 nan 8.190 nan 0.000 0.439 13 Q N 2.866 122.604 119.800 -0.103 0.000 2.135 13 Q HA -0.219 4.125 4.340 0.007 0.000 0.204 13 Q C 1.577 177.527 176.000 -0.083 0.000 0.981 13 Q CA 2.330 58.090 55.803 -0.072 0.000 0.856 13 Q CB 0.270 28.975 28.738 -0.055 0.000 0.902 13 Q HN 0.971 nan 8.270 nan 0.000 0.425 14 D N -0.645 119.689 120.400 -0.111 0.000 2.340 14 D HA 0.090 4.735 4.640 0.007 0.000 0.220 14 D C -0.100 176.134 176.300 -0.111 0.000 1.039 14 D CA 0.277 54.219 54.000 -0.098 0.000 0.866 14 D CB -0.143 40.602 40.800 -0.092 0.000 0.913 14 D HN 0.267 nan 8.370 nan 0.000 0.523 15 A N 0.335 123.071 122.820 -0.139 0.000 2.445 15 A HA 0.303 4.628 4.320 0.007 0.000 0.242 15 A C 0.384 177.900 177.584 -0.114 0.000 1.075 15 A CA -0.150 51.808 52.037 -0.132 0.000 0.777 15 A CB 0.404 19.313 19.000 -0.152 0.000 1.013 15 A HN 0.123 nan 8.150 nan 0.000 0.493 16 E N 0.764 120.887 120.200 -0.127 0.000 2.195 16 E HA 0.565 4.919 4.350 0.007 0.000 0.271 16 E C -1.112 175.254 176.600 -0.390 0.000 0.923 16 E CA -0.305 55.934 56.400 -0.268 0.000 0.790 16 E CB 1.955 31.485 29.700 -0.282 0.000 1.155 16 E HN 0.542 nan 8.360 nan 0.000 0.402 17 I N 2.460 122.718 120.570 -0.520 0.000 2.465 17 I HA 0.315 4.489 4.170 0.007 0.000 0.291 17 I C -1.022 174.736 176.117 -0.597 0.000 1.014 17 I CA -0.773 60.291 61.300 -0.392 0.000 1.093 17 I CB 0.963 38.871 38.000 -0.154 0.000 1.267 17 I HN 0.338 nan 8.210 nan 0.000 0.431 18 Y N 5.661 125.860 120.300 -0.169 0.000 2.446 18 Y HA 0.626 5.181 4.550 0.009 0.000 0.345 18 Y C -0.411 175.561 175.900 0.120 0.000 0.984 18 Y CA -0.843 57.225 58.100 -0.052 0.000 1.058 18 Y CB 1.705 39.931 38.460 -0.391 0.000 1.220 18 Y HN 0.260 nan 8.280 nan 0.000 0.455 19 L N 4.574 126.027 121.223 0.384 0.000 2.307 19 L HA 0.535 4.880 4.340 0.007 0.000 0.284 19 L C -0.833 176.335 176.870 0.497 0.000 1.023 19 L CA -0.817 54.202 54.840 0.299 0.000 0.810 19 L CB 0.932 43.098 42.059 0.179 0.000 1.231 19 L HN 0.757 nan 8.230 nan 0.000 0.423 20 Y N 1.196 121.620 120.300 0.206 0.000 3.141 20 Y HA 0.912 5.467 4.550 0.007 0.000 0.290 20 Y C 0.284 176.247 175.900 0.105 0.000 1.817 20 Y CA -0.744 57.466 58.100 0.182 0.000 1.067 20 Y CB 0.329 38.936 38.460 0.246 0.000 1.645 20 Y HN 0.732 nan 8.280 nan 0.000 0.470 21 G N 0.138 109.028 108.800 0.151 0.000 2.610 21 G HA2 0.002 3.966 3.960 0.007 0.000 0.304 21 G HA3 0.002 3.966 3.960 0.007 0.000 0.304 21 G C 0.633 175.509 174.900 -0.041 0.000 1.309 21 G CA 0.510 45.612 45.100 0.003 0.000 0.906 21 G HN 1.680 nan 8.290 nan 0.000 0.521 22 S N -1.201 114.427 115.700 -0.119 0.000 2.370 22 S HA -0.138 4.336 4.470 0.007 0.000 0.226 22 S C 2.368 176.682 174.600 -0.477 0.000 1.033 22 S CA 2.653 60.660 58.200 -0.321 0.000 1.011 22 S CB -0.504 62.521 63.200 -0.292 0.000 0.852 22 S HN 1.532 nan 8.310 nan 0.000 0.457 23 V N 1.537 121.334 119.914 -0.195 0.000 2.307 23 V HA -0.105 4.019 4.120 0.007 0.000 0.245 23 V C 2.687 178.761 176.094 -0.035 0.000 1.045 23 V CA 1.648 63.917 62.300 -0.051 0.000 1.024 23 V CB -0.755 31.105 31.823 0.061 0.000 0.651 23 V HN 0.468 nan 8.190 nan 0.000 0.449 24 V N -0.143 119.769 119.914 -0.003 0.000 2.379 24 V HA -0.187 3.937 4.120 0.007 0.000 0.245 24 V C 2.272 178.378 176.094 0.020 0.000 1.044 24 V CA 1.891 64.221 62.300 0.051 0.000 1.036 24 V CB -0.521 31.382 31.823 0.133 0.000 0.664 24 V HN 0.618 nan 8.190 nan 0.000 0.453 25 E N -0.704 119.483 120.200 -0.023 0.000 2.318 25 E HA 0.188 4.542 4.350 0.007 0.000 0.193 25 E C 1.853 178.400 176.600 -0.088 0.000 0.998 25 E CA 0.683 57.068 56.400 -0.025 0.000 0.859 25 E CB 0.332 30.041 29.700 0.015 0.000 0.812 25 E HN 0.618 nan 8.360 nan 0.000 0.492 26 G N 2.250 110.922 108.800 -0.214 0.000 2.241 26 G HA2 -0.277 3.688 3.960 0.007 0.000 0.244 26 G HA3 -0.277 3.688 3.960 0.007 0.000 0.244 26 G C 0.203 174.955 174.900 -0.247 0.000 0.998 26 G CA 0.312 45.291 45.100 -0.202 0.000 0.621 26 G HN 0.348 nan 8.290 nan 0.000 0.519 27 D N 0.918 121.173 120.400 -0.241 0.000 2.422 27 D HA 0.407 5.051 4.640 0.007 0.000 0.227 27 D C 1.675 177.749 176.300 -0.377 0.000 1.190 27 D CA -0.646 53.258 54.000 -0.161 0.000 0.905 27 D CB -0.375 40.385 40.800 -0.067 0.000 1.034 27 D HN 0.427 nan 8.370 nan 0.000 0.507 28 Y N 1.858 122.166 120.300 0.014 0.000 2.692 28 Y HA -0.401 4.153 4.550 0.007 0.000 0.254 28 Y C 1.907 177.810 175.900 0.006 0.000 1.417 28 Y CA 1.817 59.920 58.100 0.006 0.000 0.987 28 Y CB -1.306 37.154 38.460 0.000 0.000 0.777 28 Y HN 0.351 nan 8.280 nan 0.000 0.557 29 S N -1.117 114.650 115.700 0.111 0.000 2.601 29 S HA 0.389 4.863 4.470 0.007 0.000 0.244 29 S C 0.531 175.157 174.600 0.043 0.000 1.001 29 S CA -0.163 58.083 58.200 0.077 0.000 0.984 29 S CB 0.131 63.375 63.200 0.073 0.000 0.842 29 S HN 0.279 nan 8.310 nan 0.000 0.474 30 I N 0.810 121.399 120.570 0.031 0.000 3.817 30 I HA 0.285 4.459 4.170 0.007 0.000 0.325 30 I C 1.174 177.303 176.117 0.020 0.000 1.550 30 I CA 0.027 61.341 61.300 0.022 0.000 1.100 30 I CB 0.473 38.483 38.000 0.018 0.000 1.216 30 I HN 0.294 nan 8.210 nan 0.000 0.481 31 G N 1.196 110.011 108.800 0.025 0.000 2.233 31 G HA2 -0.276 3.688 3.960 0.007 0.000 0.270 31 G HA3 -0.276 3.688 3.960 0.007 0.000 0.270 31 G C 0.514 175.424 174.900 0.016 0.000 1.011 31 G CA 0.131 45.243 45.100 0.020 0.000 0.762 31 G HN 0.352 nan 8.290 nan 0.000 0.511 32 L N 0.327 121.556 121.223 0.011 0.000 2.483 32 L HA 0.309 4.653 4.340 0.007 0.000 0.275 32 L C 1.568 178.437 176.870 -0.002 0.000 1.220 32 L CA 0.286 55.133 54.840 0.012 0.000 0.833 32 L CB 0.628 42.688 42.059 0.001 0.000 1.102 32 L HN 0.323 nan 8.230 nan 0.000 0.490 33 S N 0.545 116.244 115.700 -0.002 0.000 2.573 33 S HA -0.050 4.424 4.470 0.007 0.000 0.277 33 S C 0.882 175.443 174.600 -0.067 0.000 1.346 33 S CA -0.596 57.583 58.200 -0.035 0.000 1.034 33 S CB 0.556 63.733 63.200 -0.039 0.000 0.879 33 S HN 0.608 nan 8.310 nan 0.000 0.528 34 D N 2.268 122.615 120.400 -0.089 0.000 2.092 34 D HA -0.012 4.632 4.640 0.007 0.000 0.193 34 D C 0.355 176.585 176.300 -0.116 0.000 0.994 34 D CA 1.632 55.575 54.000 -0.095 0.000 0.828 34 D CB -0.121 40.598 40.800 -0.136 0.000 0.963 34 D HN 0.567 nan 8.370 nan 0.000 0.450 35 I N 1.296 121.766 120.570 -0.166 0.000 2.468 35 I HA 0.144 4.318 4.170 0.007 0.000 0.285 35 I C -0.705 175.307 176.117 -0.175 0.000 1.039 35 I CA -0.680 60.544 61.300 -0.126 0.000 1.074 35 I CB 2.362 40.328 38.000 -0.057 0.000 1.228 35 I HN -0.285 nan 8.210 nan 0.000 0.436 36 D N 6.062 126.287 120.400 -0.291 0.000 2.256 36 D HA 0.355 4.999 4.640 0.007 0.000 0.250 36 D C -0.543 175.511 176.300 -0.409 0.000 1.093 36 D CA -0.083 53.637 54.000 -0.466 0.000 0.882 36 D CB 2.904 43.062 40.800 -1.070 0.000 1.185 36 D HN 0.079 nan 8.370 nan 0.000 0.437 37 V N 1.625 121.403 119.914 -0.226 0.000 2.409 37 V HA 0.456 4.580 4.120 0.007 0.000 0.290 37 V C 0.065 176.254 176.094 0.159 0.000 1.017 37 V CA -0.877 61.380 62.300 -0.072 0.000 0.841 37 V CB 1.372 33.067 31.823 -0.214 0.000 1.003 37 V HN 0.638 nan 8.190 nan 0.000 0.426 38 A N 6.677 129.631 122.820 0.224 0.000 2.260 38 A HA 0.853 5.177 4.320 0.007 0.000 0.308 38 A C -0.460 177.175 177.584 0.084 0.000 1.254 38 A CA -0.351 51.811 52.037 0.208 0.000 0.874 38 A CB 0.280 19.296 19.000 0.027 0.000 1.153 38 A HN 0.800 nan 8.150 nan 0.000 0.527 39 I N 3.413 124.071 120.570 0.147 0.000 2.355 39 I HA 0.378 4.553 4.170 0.007 0.000 0.288 39 I C -0.870 175.358 176.117 0.185 0.000 0.999 39 I CA -0.650 60.730 61.300 0.134 0.000 1.163 39 I CB 1.732 39.868 38.000 0.226 0.000 1.316 39 I HN 0.271 nan 8.210 nan 0.000 0.454 40 V N 4.952 124.947 119.914 0.135 0.000 2.483 40 V HA 0.645 4.769 4.120 0.007 0.000 0.297 40 V C -0.285 175.884 176.094 0.126 0.000 1.027 40 V CA -0.331 62.068 62.300 0.165 0.000 0.855 40 V CB 1.776 33.614 31.823 0.026 0.000 0.995 40 V HN 0.802 nan 8.190 nan 0.000 0.424 41 S N 2.218 118.007 115.700 0.148 0.000 2.543 41 S HA 0.360 4.834 4.470 0.007 0.000 0.274 41 S C -0.264 174.293 174.600 -0.072 0.000 1.149 41 S CA -0.548 57.593 58.200 -0.099 0.000 0.866 41 S CB 2.057 64.990 63.200 -0.444 0.000 1.111 41 S HN 0.694 nan 8.310 nan 0.000 0.457 42 D N 2.215 122.573 120.400 -0.070 0.000 2.363 42 D HA 0.022 4.666 4.640 0.007 0.000 0.220 42 D C 1.942 178.181 176.300 -0.100 0.000 0.994 42 D CA 0.578 54.559 54.000 -0.033 0.000 0.890 42 D CB 0.013 40.807 40.800 -0.009 0.000 0.906 42 D HN 0.331 nan 8.370 nan 0.000 0.530 43 V N 0.547 120.306 119.914 -0.259 0.000 2.453 43 V HA -0.244 3.880 4.120 0.007 0.000 0.252 43 V C 1.603 177.561 176.094 -0.227 0.000 1.068 43 V CA 1.162 63.272 62.300 -0.318 0.000 1.070 43 V CB -0.605 30.915 31.823 -0.506 0.000 0.664 43 V HN 0.154 nan 8.190 nan 0.000 0.461 44 F N 0.233 120.171 119.950 -0.019 0.000 2.802 44 F HA 0.077 4.608 4.527 0.007 0.000 0.300 44 F C 2.042 177.854 175.800 0.020 0.000 1.168 44 F CA -0.079 57.924 58.000 0.004 0.000 1.433 44 F CB -0.904 38.102 39.000 0.008 0.000 1.115 44 F HN 0.269 nan 8.300 nan 0.000 0.582 45 E N -0.279 120.006 120.200 0.143 0.000 2.265 45 E HA -0.182 4.173 4.350 0.007 0.000 0.196 45 E C 0.574 177.226 176.600 0.087 0.000 0.996 45 E CA 0.705 57.163 56.400 0.097 0.000 0.832 45 E CB -0.054 29.679 29.700 0.054 0.000 0.756 45 E HN 0.153 nan 8.360 nan 0.000 0.491 46 D N 0.265 120.721 120.400 0.093 0.000 2.380 46 D HA 0.020 4.664 4.640 0.007 0.000 0.230 46 D C 0.803 177.173 176.300 0.117 0.000 1.154 46 D CA -0.107 53.943 54.000 0.083 0.000 0.859 46 D CB 0.773 41.609 40.800 0.061 0.000 1.045 46 D HN -0.090 nan 8.370 nan 0.000 0.495 47 R N 3.778 124.331 120.500 0.089 0.000 2.139 47 R HA -0.164 4.181 4.340 0.007 0.000 0.243 47 R C 1.145 177.499 176.300 0.092 0.000 1.145 47 R CA 1.341 57.490 56.100 0.082 0.000 0.976 47 R CB 0.081 30.411 30.300 0.051 0.000 0.866 47 R HN 0.415 nan 8.270 nan 0.000 0.449 48 N N 0.289 119.041 118.700 0.086 0.000 2.188 48 N HA -0.169 4.576 4.740 0.007 0.000 0.184 48 N C 1.727 177.312 175.510 0.126 0.000 1.018 48 N CA 1.039 54.142 53.050 0.087 0.000 0.858 48 N CB -0.210 38.316 38.487 0.066 0.000 0.989 48 N HN 0.165 nan 8.380 nan 0.000 0.426 49 R N 1.850 122.444 120.500 0.157 0.000 2.075 49 R HA 0.045 4.389 4.340 0.007 0.000 0.232 49 R C 2.044 178.567 176.300 0.372 0.000 1.126 49 R CA 1.259 57.501 56.100 0.235 0.000 0.963 49 R CB -0.214 30.201 30.300 0.192 0.000 0.858 49 R HN 0.115 nan 8.270 nan 0.000 0.435 50 K N -0.303 120.296 120.400 0.331 0.000 2.057 50 K HA -0.144 4.180 4.320 0.007 0.000 0.207 50 K C 1.864 178.559 176.600 0.158 0.000 1.049 50 K CA 1.511 57.906 56.287 0.180 0.000 0.931 50 K CB -0.226 32.317 32.500 0.071 0.000 0.714 50 K HN 0.155 nan 8.250 nan 0.000 0.440 51 L N 1.797 123.104 121.223 0.140 0.000 2.027 51 L HA -0.154 4.190 4.340 0.007 0.000 0.206 51 L C 2.356 179.331 176.870 0.176 0.000 1.074 51 L CA 1.872 56.790 54.840 0.131 0.000 0.745 51 L CB -0.693 41.416 42.059 0.083 0.000 0.898 51 L HN 0.229 nan 8.230 nan 0.000 0.433 52 E N -0.404 119.897 120.200 0.167 0.000 2.049 52 E HA -0.332 4.023 4.350 0.007 0.000 0.198 52 E C 2.207 178.903 176.600 0.161 0.000 1.007 52 E CA 2.172 58.660 56.400 0.147 0.000 0.809 52 E CB -0.627 29.170 29.700 0.162 0.000 0.749 52 E HN 0.546 nan 8.360 nan 0.000 0.450 53 F N 0.295 120.315 119.950 0.117 0.000 2.113 53 F HA -0.124 4.407 4.527 0.006 0.000 0.297 53 F C 2.308 178.118 175.800 0.016 0.000 1.103 53 F CA 1.546 59.602 58.000 0.092 0.000 1.248 53 F CB -0.703 38.428 39.000 0.217 0.000 0.999 53 F HN 0.084 nan 8.300 nan 0.000 0.475 54 F N 0.850 120.772 119.950 -0.048 0.000 2.126 54 F HA -0.063 4.468 4.527 0.008 0.000 0.299 54 F C 2.350 178.028 175.800 -0.203 0.000 1.096 54 F CA 1.934 59.838 58.000 -0.160 0.000 1.255 54 F CB -1.025 37.939 39.000 -0.060 0.000 0.997 54 F HN 0.006 nan 8.300 nan 0.000 0.479 55 G N 0.031 108.823 108.800 -0.013 0.000 2.421 55 G HA2 -0.278 3.687 3.960 0.007 0.000 0.216 55 G HA3 -0.278 3.687 3.960 0.007 0.000 0.216 55 G C 1.777 176.523 174.900 -0.256 0.000 1.171 55 G CA 0.807 45.844 45.100 -0.106 0.000 0.775 55 G HN 0.311 nan 8.290 nan 0.000 0.543 56 K N -0.302 119.932 120.400 -0.276 0.000 2.009 56 K HA -0.066 4.258 4.320 0.007 0.000 0.210 56 K C 2.453 178.771 176.600 -0.471 0.000 1.049 56 K CA 1.443 57.528 56.287 -0.336 0.000 0.929 56 K CB -0.289 32.010 32.500 -0.335 0.000 0.714 56 K HN 0.343 nan 8.250 nan 0.000 0.440 57 I N 0.804 120.946 120.570 -0.713 0.000 2.353 57 I HA -0.249 3.926 4.170 0.007 0.000 0.248 57 I C 2.192 177.938 176.117 -0.619 0.000 1.119 57 I CA 1.608 62.446 61.300 -0.769 0.000 1.417 57 I CB -0.085 37.205 38.000 -1.183 0.000 1.078 57 I HN 0.330 nan 8.210 nan 0.000 0.421 58 T N -1.728 112.418 114.554 -0.679 0.000 2.904 58 T HA -0.205 4.150 4.350 0.007 0.000 0.267 58 T C 1.978 176.590 174.700 -0.146 0.000 1.059 58 T CA 1.295 63.161 62.100 -0.390 0.000 1.137 58 T CB -0.421 68.104 68.868 -0.571 0.000 0.879 58 T HN 0.348 nan 8.240 nan 0.000 0.467 59 K N 1.269 121.537 120.400 -0.221 0.000 2.057 59 K HA -0.156 4.169 4.320 0.007 0.000 0.207 59 K C 2.420 178.904 176.600 -0.193 0.000 1.049 59 K CA 1.471 57.655 56.287 -0.172 0.000 0.931 59 K CB -0.170 32.210 32.500 -0.200 0.000 0.714 59 K HN 0.221 nan 8.250 nan 0.000 0.440 60 K N 0.348 120.556 120.400 -0.320 0.000 2.097 60 K HA -0.101 4.223 4.320 0.007 0.000 0.206 60 K C 0.427 176.634 176.600 -0.655 0.000 1.049 60 K CA 1.369 57.320 56.287 -0.560 0.000 0.933 60 K CB -0.044 31.986 32.500 -0.783 0.000 0.717 60 K HN 0.150 nan 8.250 nan 0.000 0.442 61 F N 0.562 120.520 119.950 0.013 0.000 2.942 61 F HA 0.251 4.781 4.527 0.006 0.000 0.324 61 F C -0.235 175.712 175.800 0.246 0.000 1.265 61 F CA -1.285 56.831 58.000 0.193 0.000 1.255 61 F CB -0.371 38.855 39.000 0.376 0.000 1.048 61 F HN -0.185 nan 8.300 nan 0.000 0.512 62 F N 2.309 122.321 119.950 0.103 0.000 2.608 62 F HA 0.071 4.602 4.527 0.007 0.000 0.380 62 F C 1.237 177.106 175.800 0.116 0.000 1.083 62 F CA -0.103 57.940 58.000 0.073 0.000 1.266 62 F CB 0.112 39.114 39.000 0.003 0.000 1.076 62 F HN 0.431 nan 8.300 nan 0.000 0.574 63 D N 2.678 122.816 120.400 -0.436 0.000 2.708 63 D HA -0.225 4.420 4.640 0.007 0.000 0.236 63 D C -0.601 175.600 176.300 -0.164 0.000 1.146 63 D CA 1.086 54.796 54.000 -0.483 0.000 0.662 63 D CB -0.886 39.363 40.800 -0.919 0.000 1.059 63 D HN 0.712 nan 8.370 nan 0.000 0.428 64 S N -1.063 114.633 115.700 -0.006 0.000 2.747 64 S HA 0.790 5.264 4.470 0.007 0.000 0.300 64 S C -1.284 173.239 174.600 -0.127 0.000 1.121 64 S CA -0.453 57.760 58.200 0.022 0.000 0.995 64 S CB 2.016 65.391 63.200 0.292 0.000 1.113 64 S HN -0.008 nan 8.310 nan 0.000 0.547 65 P HA 0.164 nan 4.420 nan 0.000 0.233 65 P C -0.379 176.629 177.300 -0.487 0.000 1.167 65 P CA 0.285 63.137 63.100 -0.414 0.000 0.770 65 P CB -0.256 31.135 31.700 -0.516 0.000 0.837 66 F N 1.412 121.217 119.950 -0.243 0.000 2.456 66 F HA 0.265 4.795 4.527 0.006 0.000 0.358 66 F C 1.169 176.641 175.800 -0.547 0.000 1.095 66 F CA -0.668 57.018 58.000 -0.522 0.000 1.216 66 F CB 0.336 38.795 39.000 -0.901 0.000 1.125 66 F HN -0.132 nan 8.300 nan 0.000 0.549 67 E N 3.638 123.614 120.200 -0.374 0.000 2.155 67 E HA 0.396 4.750 4.350 0.007 0.000 0.264 67 E C -1.601 174.690 176.600 -0.514 0.000 0.886 67 E CA -0.570 55.641 56.400 -0.316 0.000 0.752 67 E CB 0.709 30.319 29.700 -0.150 0.000 1.133 67 E HN 0.381 nan 8.360 nan 0.000 0.414 68 F N 2.519 122.354 119.950 -0.192 0.000 2.399 68 F HA 0.359 4.890 4.527 0.006 0.000 0.334 68 F C -0.111 175.511 175.800 -0.296 0.000 1.097 68 F CA -0.357 57.564 58.000 -0.133 0.000 1.076 68 F CB 1.217 40.202 39.000 -0.025 0.000 1.162 68 F HN 0.498 nan 8.300 nan 0.000 0.495 69 H N 3.106 122.378 119.070 0.336 0.000 2.823 69 H HA 0.435 4.995 4.556 0.007 0.000 0.332 69 H C -0.969 174.473 175.328 0.190 0.000 0.980 69 H CA -0.619 55.580 56.048 0.251 0.000 1.286 69 H CB 1.079 30.997 29.762 0.261 0.000 1.541 69 H HN 0.252 nan 8.280 nan 0.000 0.521 70 I N 5.339 126.006 120.570 0.162 0.000 2.307 70 I HA 0.262 4.437 4.170 0.007 0.000 0.289 70 I C -0.394 175.657 176.117 -0.111 0.000 1.021 70 I CA -0.299 60.921 61.300 -0.133 0.000 1.224 70 I CB 0.128 37.949 38.000 -0.298 0.000 1.376 70 I HN 0.502 nan 8.210 nan 0.000 0.470 71 L N 5.195 126.442 121.223 0.040 0.000 2.388 71 L HA 0.522 4.866 4.340 0.007 0.000 0.264 71 L C 0.706 177.763 176.870 0.311 0.000 0.998 71 L CA -0.788 54.166 54.840 0.190 0.000 0.817 71 L CB 2.486 44.697 42.059 0.253 0.000 1.338 71 L HN 0.598 nan 8.230 nan 0.000 0.414 72 T N -2.329 112.379 114.554 0.257 0.000 2.726 72 T HA 0.194 4.548 4.350 0.007 0.000 0.294 72 T C 0.925 175.751 174.700 0.210 0.000 1.013 72 T CA -0.458 61.775 62.100 0.221 0.000 0.996 72 T CB 1.084 70.046 68.868 0.156 0.000 1.016 72 T HN 0.584 nan 8.240 nan 0.000 0.529 73 K N 0.110 120.610 120.400 0.166 0.000 2.057 73 K HA -0.121 4.203 4.320 0.007 0.000 0.207 73 K C 2.414 179.105 176.600 0.152 0.000 1.049 73 K CA 1.550 57.945 56.287 0.180 0.000 0.931 73 K CB -0.216 32.361 32.500 0.128 0.000 0.714 73 K HN 0.666 nan 8.250 nan 0.000 0.440 74 K N 1.566 122.027 120.400 0.102 0.000 2.063 74 K HA -0.207 4.118 4.320 0.007 0.000 0.208 74 K C 1.753 178.391 176.600 0.064 0.000 1.048 74 K CA 1.684 58.008 56.287 0.062 0.000 0.928 74 K CB 0.093 32.623 32.500 0.051 0.000 0.713 74 K HN 0.143 nan 8.250 nan 0.000 0.442 75 E N -0.295 119.971 120.200 0.110 0.000 2.077 75 E HA -0.213 4.142 4.350 0.007 0.000 0.193 75 E C 1.701 178.391 176.600 0.149 0.000 0.989 75 E CA 1.209 57.681 56.400 0.121 0.000 0.800 75 E CB -0.255 29.533 29.700 0.147 0.000 0.746 75 E HN 0.518 nan 8.360 nan 0.000 0.452 76 W N 2.282 123.565 121.300 -0.028 0.000 2.358 76 W HA -0.213 4.452 4.660 0.008 0.000 0.303 76 W C 2.077 178.492 176.519 -0.174 0.000 1.208 76 W CA 1.185 58.461 57.345 -0.115 0.000 1.274 76 W CB -0.042 29.340 29.460 -0.130 0.000 1.138 76 W HN -0.036 nan 8.180 nan 0.000 0.515 77 K N 0.489 120.736 120.400 -0.255 0.000 2.034 77 K HA -0.326 3.999 4.320 0.007 0.000 0.214 77 K C 2.354 178.754 176.600 -0.334 0.000 1.051 77 K CA 2.511 58.592 56.287 -0.344 0.000 0.931 77 K CB -0.729 31.681 32.500 -0.150 0.000 0.715 77 K HN 0.171 nan 8.250 nan 0.000 0.446 78 M N 0.292 119.784 119.600 -0.180 0.000 2.080 78 M HA -0.195 4.290 4.480 0.007 0.000 0.260 78 M C 1.931 178.140 176.300 -0.151 0.000 1.068 78 M CA 1.943 57.169 55.300 -0.123 0.000 1.109 78 M CB -0.016 32.581 32.600 -0.005 0.000 1.342 78 M HN 0.103 nan 8.290 nan 0.000 0.405 79 S N 0.671 116.264 115.700 -0.178 0.000 2.370 79 S HA -0.167 4.307 4.470 0.007 0.000 0.226 79 S C 1.676 176.033 174.600 -0.405 0.000 1.033 79 S CA 1.491 59.590 58.200 -0.167 0.000 1.011 79 S CB -0.374 62.761 63.200 -0.108 0.000 0.852 79 S HN 0.500 nan 8.310 nan 0.000 0.457 80 K N 0.961 120.890 120.400 -0.785 0.000 2.211 80 K HA -0.048 4.276 4.320 0.007 0.000 0.204 80 K C 2.124 178.423 176.600 -0.503 0.000 1.047 80 K CA 0.806 56.615 56.287 -0.796 0.000 0.935 80 K CB -0.177 31.761 32.500 -0.937 0.000 0.728 80 K HN 0.312 nan 8.250 nan 0.000 0.452 81 R N -0.205 119.977 120.500 -0.529 0.000 2.211 81 R HA -0.132 4.212 4.340 0.007 0.000 0.240 81 R C 0.956 176.736 176.300 -0.866 0.000 1.144 81 R CA 1.129 56.803 56.100 -0.711 0.000 0.992 81 R CB -0.135 29.596 30.300 -0.947 0.000 0.869 81 R HN 0.185 nan 8.270 nan 0.000 0.462 82 F N -0.392 119.446 119.950 -0.185 0.000 2.683 82 F HA 0.352 4.883 4.527 0.007 0.000 0.306 82 F C 0.320 176.040 175.800 -0.133 0.000 1.102 82 F CA -0.399 57.523 58.000 -0.131 0.000 1.244 82 F CB 0.561 39.499 39.000 -0.104 0.000 1.029 82 F HN -0.204 nan 8.300 nan 0.000 0.545 83 I N 0.402 120.909 120.570 -0.106 0.000 2.406 83 I HA 0.301 4.476 4.170 0.007 0.000 0.290 83 I C 1.390 177.475 176.117 -0.052 0.000 0.999 83 I CA -0.617 60.621 61.300 -0.104 0.000 1.124 83 I CB 2.055 39.862 38.000 -0.320 0.000 1.289 83 I HN -0.020 nan 8.210 nan 0.000 0.441 84 R N 5.440 125.941 120.500 0.002 0.000 2.075 84 R HA 0.035 4.379 4.340 0.007 0.000 0.232 84 R C 0.289 176.580 176.300 -0.016 0.000 1.126 84 R CA 1.497 57.593 56.100 -0.008 0.000 0.963 84 R CB 0.305 30.610 30.300 0.007 0.000 0.858 84 R HN 0.591 nan 8.270 nan 0.000 0.435 85 K N -0.769 119.647 120.400 0.027 0.000 2.557 85 K HA 0.183 4.507 4.320 0.007 0.000 0.257 85 K C -1.962 174.721 176.600 0.139 0.000 0.933 85 K CA -0.940 55.343 56.287 -0.006 0.000 0.820 85 K CB 1.252 33.752 32.500 -0.000 0.000 1.330 85 K HN 0.126 nan 8.250 nan 0.000 0.432 86 Y N -0.002 120.368 120.300 0.116 0.000 2.638 86 Y HA 0.780 5.334 4.550 0.007 0.000 0.339 86 Y C -1.199 174.845 175.900 0.239 0.000 1.084 86 Y CA -1.335 56.912 58.100 0.245 0.000 1.068 86 Y CB 1.427 40.092 38.460 0.341 0.000 1.294 86 Y HN 0.502 nan 8.280 nan 0.000 0.480 87 R N 1.519 122.308 120.500 0.482 0.000 2.532 87 R HA 0.448 4.793 4.340 0.007 0.000 0.297 87 R C -1.307 175.244 176.300 0.418 0.000 0.984 87 R CA -0.864 55.438 56.100 0.338 0.000 0.884 87 R CB 1.496 31.911 30.300 0.192 0.000 1.182 87 R HN 0.901 nan 8.270 nan 0.000 0.442 88 R N 3.438 124.167 120.500 0.382 0.000 2.449 88 R HA 0.110 4.454 4.340 0.007 0.000 0.296 88 R C -0.548 175.768 176.300 0.026 0.000 1.047 88 R CA -0.312 55.868 56.100 0.132 0.000 1.018 88 R CB 0.380 30.741 30.300 0.101 0.000 0.962 88 R HN 0.542 nan 8.270 nan 0.000 0.428 89 L N 6.791 127.972 121.223 -0.070 0.000 2.363 89 L HA 0.135 4.479 4.340 0.007 0.000 0.286 89 L C -0.278 176.561 176.870 -0.051 0.000 1.106 89 L CA 0.117 54.934 54.840 -0.038 0.000 0.859 89 L CB 0.179 42.213 42.059 -0.042 0.000 1.223 89 L HN 0.670 nan 8.230 nan 0.000 0.446 90 D N 0.000 120.391 120.400 -0.015 0.000 6.856 90 D HA 0.000 4.644 4.640 0.007 0.000 0.175 90 D CA 0.000 53.994 54.000 -0.011 0.000 0.868 90 D CB 0.000 40.803 40.800 0.004 0.000 0.688 90 D HN 0.000 nan 8.370 nan 0.000 0.683