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 6pcy_1_A DATA FIRST_RESID 1 DATA SEQUENCE IDVLLGADDG SLAFVPSEFS ISPGEKIVFK NNAGFPHNIV FDEDSIPSGV DATA SEQUENCE DASKISMSEE DLLNAKGETF EVALSNKGEY SFYCSPHQGA GMVGKVTVN 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 175.921 176.117 -0.326 0.000 1.063 1 I CA 0.000 61.145 61.300 -0.258 0.000 1.566 1 I CB 0.000 37.797 38.000 -0.338 0.000 1.214 2 D N 6.737 126.970 120.400 -0.278 0.000 2.168 2 D HA 0.530 5.170 4.640 0.000 0.000 0.246 2 D C -0.774 175.351 176.300 -0.291 0.000 1.050 2 D CA -0.180 53.666 54.000 -0.256 0.000 0.857 2 D CB 2.794 43.507 40.800 -0.145 0.000 1.169 2 D HN 0.162 nan 8.370 nan 0.000 0.453 3 V N 2.714 122.459 119.914 -0.281 0.000 2.487 3 V HA 0.281 4.401 4.120 0.000 0.000 0.298 3 V C 0.223 176.370 176.094 0.088 0.000 1.028 3 V CA -0.827 61.396 62.300 -0.128 0.000 0.860 3 V CB 1.741 33.423 31.823 -0.235 0.000 0.991 3 V HN 0.347 nan 8.190 nan 0.000 0.427 4 L N 5.417 126.703 121.223 0.105 0.000 2.371 4 L HA 0.456 4.796 4.340 0.000 0.000 0.272 4 L C -0.365 176.574 176.870 0.115 0.000 1.124 4 L CA -0.389 54.513 54.840 0.103 0.000 0.816 4 L CB 0.765 42.860 42.059 0.061 0.000 1.129 4 L HN 0.444 nan 8.230 nan 0.000 0.448 5 L N 3.441 124.681 121.223 0.027 0.000 2.282 5 L HA 0.585 4.925 4.340 0.000 0.000 0.287 5 L C 0.561 177.213 176.870 -0.364 0.000 1.075 5 L CA -0.378 54.266 54.840 -0.327 0.000 0.839 5 L CB 0.446 42.298 42.059 -0.346 0.000 1.219 5 L HN 0.868 nan 8.230 nan 0.000 0.434 6 G N 2.196 110.786 108.800 -0.350 0.000 3.190 6 G HA2 0.127 4.087 3.960 0.000 0.000 0.686 6 G HA3 0.127 4.087 3.960 0.000 0.000 0.686 6 G C -0.342 174.544 174.900 -0.024 0.000 1.033 6 G CA -0.491 44.555 45.100 -0.090 0.000 0.797 6 G HN 0.883 nan 8.290 nan 0.000 0.567 7 A N 1.519 124.328 122.820 -0.019 0.000 2.296 7 A HA 0.664 4.984 4.320 0.000 0.000 0.264 7 A C 1.264 178.854 177.584 0.009 0.000 1.097 7 A CA 0.600 52.640 52.037 0.004 0.000 0.811 7 A CB 0.378 19.380 19.000 0.004 0.000 1.072 7 A HN 0.750 nan 8.150 nan 0.000 0.495 8 D N -0.187 120.222 120.400 0.015 0.000 2.378 8 D HA -0.067 4.573 4.640 0.000 0.000 0.222 8 D C 0.539 176.841 176.300 0.004 0.000 0.980 8 D CA 1.441 55.451 54.000 0.016 0.000 0.907 8 D CB 0.096 40.907 40.800 0.018 0.000 0.899 8 D HN 0.651 nan 8.370 nan 0.000 0.527 9 D N -1.757 118.641 120.400 -0.004 0.000 2.402 9 D HA 0.163 4.803 4.640 0.000 0.000 0.216 9 D C 1.397 177.680 176.300 -0.027 0.000 1.128 9 D CA 0.294 54.287 54.000 -0.012 0.000 0.833 9 D CB -0.084 40.711 40.800 -0.008 0.000 0.971 9 D HN 0.073 nan 8.370 nan 0.000 0.503 10 G N -0.016 108.764 108.800 -0.033 0.000 2.143 10 G HA2 -0.287 3.673 3.960 0.000 0.000 0.249 10 G HA3 -0.287 3.673 3.960 0.000 0.000 0.249 10 G C 0.343 175.202 174.900 -0.068 0.000 0.981 10 G CA 0.239 45.302 45.100 -0.062 0.000 0.665 10 G HN 0.410 nan 8.290 nan 0.000 0.528 11 S N -0.347 115.324 115.700 -0.048 0.000 2.568 11 S HA 0.389 4.859 4.470 0.000 0.000 0.282 11 S C 0.971 175.531 174.600 -0.066 0.000 1.338 11 S CA -0.112 58.058 58.200 -0.050 0.000 1.045 11 S CB 0.741 63.926 63.200 -0.026 0.000 0.873 11 S HN 0.383 nan 8.310 nan 0.000 0.516 12 L N 2.965 124.139 121.223 -0.082 0.000 2.422 12 L HA 0.466 4.806 4.340 0.000 0.000 0.256 12 L C 0.285 177.105 176.870 -0.084 0.000 1.202 12 L CA -0.328 54.449 54.840 -0.106 0.000 1.119 12 L CB -0.662 41.297 42.059 -0.167 0.000 1.383 12 L HN 0.647 nan 8.230 nan 0.000 0.411 13 A N 1.396 124.150 122.820 -0.110 0.000 2.556 13 A HA 0.753 5.073 4.320 0.000 0.000 0.294 13 A C -0.997 176.498 177.584 -0.150 0.000 1.091 13 A CA -0.547 51.449 52.037 -0.069 0.000 0.704 13 A CB 0.963 19.982 19.000 0.033 0.000 1.300 13 A HN 0.230 nan 8.150 nan 0.000 0.406 14 F N 0.679 120.692 119.950 0.106 0.000 2.495 14 F HA 0.439 4.966 4.527 0.000 0.000 0.365 14 F C 0.361 176.254 175.800 0.155 0.000 1.090 14 F CA 0.241 58.352 58.000 0.185 0.000 1.235 14 F CB 1.222 40.450 39.000 0.380 0.000 1.119 14 F HN 0.186 nan 8.300 nan 0.000 0.562 15 V N 5.281 125.368 119.914 0.288 0.000 2.376 15 V HA 0.336 4.456 4.120 0.000 0.000 0.287 15 V C -2.072 174.091 176.094 0.115 0.000 1.015 15 V CA -1.918 60.487 62.300 0.176 0.000 0.834 15 V CB 1.279 33.159 31.823 0.094 0.000 1.001 15 V HN 0.535 nan 8.190 nan 0.000 0.428 16 P HA 0.185 nan 4.420 nan 0.000 0.274 16 P C 0.532 178.086 177.300 0.424 0.000 1.256 16 P CA -0.156 63.069 63.100 0.208 0.000 0.795 16 P CB 1.295 33.094 31.700 0.165 0.000 1.038 17 S N -1.626 114.313 115.700 0.399 0.000 2.505 17 S HA 0.170 4.640 4.470 0.000 0.000 0.216 17 S C 0.317 175.070 174.600 0.255 0.000 1.018 17 S CA -0.133 58.303 58.200 0.393 0.000 0.911 17 S CB -0.023 63.342 63.200 0.275 0.000 0.818 17 S HN 0.502 nan 8.310 nan 0.000 0.497 18 E N 0.627 120.996 120.200 0.281 0.000 2.241 18 E HA 0.609 4.959 4.350 0.000 0.000 0.263 18 E C -1.569 175.173 176.600 0.236 0.000 0.882 18 E CA -0.784 55.676 56.400 0.099 0.000 0.769 18 E CB 1.916 31.640 29.700 0.041 0.000 1.185 18 E HN 0.513 nan 8.360 nan 0.000 0.415 19 F N -1.191 118.815 119.950 0.092 0.000 2.713 19 F HA 0.659 5.185 4.527 -0.001 0.000 0.311 19 F C -0.915 174.924 175.800 0.066 0.000 1.141 19 F CA -0.990 57.050 58.000 0.067 0.000 0.939 19 F CB 1.187 40.219 39.000 0.054 0.000 1.325 19 F HN 0.079 nan 8.300 nan 0.000 0.453 20 S N 1.449 117.288 115.700 0.232 0.000 2.536 20 S HA 0.891 5.361 4.470 0.000 0.000 0.298 20 S C -0.738 173.969 174.600 0.179 0.000 1.083 20 S CA -0.665 57.612 58.200 0.129 0.000 0.995 20 S CB 1.811 65.060 63.200 0.081 0.000 1.058 20 S HN 0.848 nan 8.310 nan 0.000 0.488 21 I N -1.704 118.937 120.570 0.117 0.000 3.074 21 I HA 0.731 4.901 4.170 0.000 0.000 0.310 21 I C -0.454 175.686 176.117 0.038 0.000 1.153 21 I CA -0.801 60.548 61.300 0.083 0.000 0.993 21 I CB 1.986 40.038 38.000 0.087 0.000 1.237 21 I HN 0.394 nan 8.210 nan 0.000 0.443 22 S N 2.197 117.909 115.700 0.019 0.000 2.646 22 S HA 0.525 4.995 4.470 0.000 0.000 0.276 22 S C -2.474 172.122 174.600 -0.008 0.000 1.222 22 S CA -0.946 57.258 58.200 0.007 0.000 1.014 22 S CB 0.883 64.084 63.200 0.001 0.000 0.991 22 S HN 0.497 nan 8.310 nan 0.000 0.533 23 P HA 0.204 nan 4.420 nan 0.000 0.268 23 P C 0.761 178.047 177.300 -0.025 0.000 1.204 23 P CA 0.795 63.888 63.100 -0.013 0.000 0.768 23 P CB 0.274 31.976 31.700 0.002 0.000 0.842 24 G N 1.542 110.318 108.800 -0.040 0.000 2.184 24 G HA2 -0.298 3.662 3.960 0.000 0.000 0.264 24 G HA3 -0.298 3.662 3.960 0.000 0.000 0.264 24 G C 0.258 175.127 174.900 -0.053 0.000 0.975 24 G CA 0.160 45.233 45.100 -0.046 0.000 0.642 24 G HN 0.657 nan 8.290 nan 0.000 0.536 25 E N 0.615 120.783 120.200 -0.052 0.000 2.373 25 E HA 0.440 4.790 4.350 0.000 0.000 0.267 25 E C 0.406 176.956 176.600 -0.082 0.000 1.032 25 E CA -0.406 55.960 56.400 -0.058 0.000 0.889 25 E CB 0.355 30.029 29.700 -0.044 0.000 0.984 25 E HN 0.297 nan 8.360 nan 0.000 0.425 26 K N 3.890 124.232 120.400 -0.097 0.000 2.174 26 K HA 0.304 4.624 4.320 0.000 0.000 0.275 26 K C -0.734 175.764 176.600 -0.171 0.000 1.015 26 K CA -0.363 55.847 56.287 -0.128 0.000 0.933 26 K CB 0.675 33.099 32.500 -0.125 0.000 1.025 26 K HN 0.449 nan 8.250 nan 0.000 0.463 27 I N 3.898 124.338 120.570 -0.216 0.000 2.354 27 I HA 0.227 4.397 4.170 0.000 0.000 0.292 27 I C -0.803 175.066 176.117 -0.412 0.000 0.989 27 I CA -1.124 59.947 61.300 -0.381 0.000 1.188 27 I CB 1.843 39.561 38.000 -0.470 0.000 1.342 27 I HN 0.188 nan 8.210 nan 0.000 0.457 28 V N 6.927 126.597 119.914 -0.407 0.000 2.328 28 V HA 0.347 4.467 4.120 0.000 0.000 0.278 28 V C -0.366 175.573 176.094 -0.258 0.000 1.021 28 V CA -0.453 61.700 62.300 -0.245 0.000 0.838 28 V CB 0.828 32.562 31.823 -0.148 0.000 0.999 28 V HN 0.387 nan 8.190 nan 0.000 0.447 29 F N 5.126 125.088 119.950 0.019 0.000 2.411 29 F HA 0.503 5.030 4.527 -0.001 0.000 0.355 29 F C 0.692 176.542 175.800 0.083 0.000 1.117 29 F CA -0.433 57.620 58.000 0.088 0.000 1.139 29 F CB 1.132 40.245 39.000 0.188 0.000 1.120 29 F HN 0.415 nan 8.300 nan 0.000 0.493 30 K N 1.963 122.494 120.400 0.218 0.000 2.345 30 K HA 0.410 4.731 4.320 0.000 0.000 0.255 30 K C -1.059 175.621 176.600 0.134 0.000 0.934 30 K CA -1.058 55.313 56.287 0.140 0.000 0.801 30 K CB 1.518 34.060 32.500 0.070 0.000 1.137 30 K HN 0.292 nan 8.250 nan 0.000 0.424 31 N N 2.053 120.818 118.700 0.109 0.000 2.429 31 N HA -0.051 4.689 4.740 0.000 0.000 0.271 31 N C -0.170 175.436 175.510 0.159 0.000 1.272 31 N CA 0.330 53.455 53.050 0.125 0.000 0.921 31 N CB 0.615 39.073 38.487 -0.048 0.000 1.128 31 N HN 0.822 nan 8.380 nan 0.000 0.481 32 N N 2.602 121.488 118.700 0.311 0.000 2.684 32 N HA 0.347 5.087 4.740 0.000 0.000 0.220 32 N C -1.133 174.650 175.510 0.455 0.000 1.037 32 N CA 0.444 53.657 53.050 0.272 0.000 0.975 32 N CB 0.453 39.026 38.487 0.143 0.000 1.426 32 N HN 0.466 nan 8.380 nan 0.000 0.450 33 A N -1.933 121.127 122.820 0.399 0.000 2.589 33 A HA 0.575 4.895 4.320 0.000 0.000 0.296 33 A C 0.203 177.716 177.584 -0.119 0.000 1.062 33 A CA -0.255 51.810 52.037 0.047 0.000 0.686 33 A CB 0.693 19.698 19.000 0.008 0.000 1.282 33 A HN 0.816 nan 8.150 nan 0.000 0.404 34 G N 0.230 108.648 108.800 -0.637 0.000 2.198 34 G HA2 -0.138 3.822 3.960 0.000 0.000 0.260 34 G HA3 -0.138 3.822 3.960 0.000 0.000 0.260 34 G C 0.036 174.473 174.900 -0.772 0.000 1.025 34 G CA 0.649 45.409 45.100 -0.567 0.000 0.769 34 G HN 1.698 nan 8.290 nan 0.000 0.507 35 F N -0.036 119.729 119.950 -0.308 0.000 2.435 35 F HA 0.632 5.159 4.527 0.001 0.000 0.316 35 F C -0.558 175.109 175.800 -0.222 0.000 1.220 35 F CA -2.388 55.349 58.000 -0.439 0.000 1.241 35 F CB -0.594 38.354 39.000 -0.087 0.000 1.234 35 F HN 0.050 nan 8.300 nan 0.000 0.569 36 P HA 0.224 nan 4.420 nan 0.000 0.274 36 P C -1.096 176.172 177.300 -0.054 0.000 1.246 36 P CA 0.064 63.221 63.100 0.094 0.000 0.795 36 P CB 0.803 32.540 31.700 0.061 0.000 1.006 37 H N 0.325 119.496 119.070 0.168 0.000 2.961 37 H HA 0.411 4.967 4.556 -0.000 0.000 0.371 37 H C -0.051 175.288 175.328 0.018 0.000 1.190 37 H CA -0.308 55.807 56.048 0.113 0.000 1.138 37 H CB 2.271 32.101 29.762 0.115 0.000 1.816 37 H HN 0.576 nan 8.280 nan 0.000 0.551 38 N N 0.704 119.475 118.700 0.119 0.000 3.204 38 N HA 0.423 5.163 4.740 0.000 0.000 0.285 38 N C -1.536 173.915 175.510 -0.097 0.000 1.536 38 N CA -0.669 52.352 53.050 -0.049 0.000 0.832 38 N CB 1.263 39.687 38.487 -0.106 0.000 1.645 38 N HN 0.331 nan 8.380 nan 0.000 0.586 39 I N 0.028 120.403 120.570 -0.325 0.000 2.468 39 I HA 0.431 4.601 4.170 0.000 0.000 0.285 39 I C -1.069 174.746 176.117 -0.503 0.000 1.039 39 I CA -0.631 60.387 61.300 -0.471 0.000 1.074 39 I CB 1.947 39.428 38.000 -0.864 0.000 1.228 39 I HN 0.363 nan 8.210 nan 0.000 0.436 40 V N 6.221 125.805 119.914 -0.550 0.000 2.540 40 V HA 0.477 4.597 4.120 0.000 0.000 0.302 40 V C -0.496 175.273 176.094 -0.541 0.000 1.035 40 V CA -0.698 61.285 62.300 -0.528 0.000 0.873 40 V CB 1.714 33.108 31.823 -0.716 0.000 0.992 40 V HN 0.351 nan 8.190 nan 0.000 0.428 41 F N 2.061 121.909 119.950 -0.170 0.000 2.385 41 F HA 0.343 4.871 4.527 0.001 0.000 0.336 41 F C 0.786 176.602 175.800 0.027 0.000 1.100 41 F CA -0.320 57.683 58.000 0.005 0.000 1.116 41 F CB 0.953 40.027 39.000 0.123 0.000 1.166 41 F HN 0.444 nan 8.300 nan 0.000 0.511 42 D N 3.295 123.877 120.400 0.303 0.000 2.342 42 D HA -0.029 4.611 4.640 0.000 0.000 0.260 42 D C 1.146 177.568 176.300 0.204 0.000 1.278 42 D CA 0.090 54.264 54.000 0.291 0.000 0.910 42 D CB 0.618 41.587 40.800 0.282 0.000 1.079 42 D HN 0.773 nan 8.370 nan 0.000 0.496 43 E N 2.434 122.731 120.200 0.160 0.000 2.209 43 E HA -0.212 4.138 4.350 0.000 0.000 0.196 43 E C 0.266 176.903 176.600 0.062 0.000 0.993 43 E CA 0.949 57.408 56.400 0.098 0.000 0.819 43 E CB 0.104 29.851 29.700 0.079 0.000 0.745 43 E HN 0.365 nan 8.360 nan 0.000 0.477 44 D N 0.198 120.639 120.400 0.068 0.000 2.340 44 D HA 0.067 4.707 4.640 0.000 0.000 0.220 44 D C 0.327 176.645 176.300 0.029 0.000 1.039 44 D CA 0.326 54.349 54.000 0.038 0.000 0.866 44 D CB 0.667 41.488 40.800 0.035 0.000 0.913 44 D HN 0.010 nan 8.370 nan 0.000 0.523 45 S N 0.398 116.128 115.700 0.050 0.000 2.901 45 S HA 0.254 4.724 4.470 0.000 0.000 0.248 45 S C 0.186 174.792 174.600 0.011 0.000 1.021 45 S CA -0.519 57.703 58.200 0.035 0.000 1.090 45 S CB 0.242 63.483 63.200 0.067 0.000 1.039 45 S HN 0.238 nan 8.310 nan 0.000 0.514 46 I N -2.302 118.226 120.570 -0.069 0.000 3.145 46 I HA 0.739 4.909 4.170 0.000 0.000 0.313 46 I C -2.963 172.965 176.117 -0.314 0.000 1.122 46 I CA -3.143 57.978 61.300 -0.298 0.000 0.987 46 I CB 0.923 38.761 38.000 -0.270 0.000 1.236 46 I HN -0.202 nan 8.210 nan 0.000 0.453 47 P HA 0.057 nan 4.420 nan 0.000 0.265 47 P C -0.433 176.766 177.300 -0.168 0.000 1.187 47 P CA 0.208 63.138 63.100 -0.285 0.000 0.766 47 P CB 0.456 31.970 31.700 -0.310 0.000 0.820 48 S N 1.785 117.424 115.700 -0.101 0.000 2.546 48 S HA 0.304 4.774 4.470 0.000 0.000 0.290 48 S C 1.547 176.117 174.600 -0.050 0.000 1.290 48 S CA 1.262 59.425 58.200 -0.062 0.000 1.069 48 S CB -0.570 62.605 63.200 -0.042 0.000 0.846 48 S HN 0.886 nan 8.310 nan 0.000 0.495 49 G N 2.218 110.996 108.800 -0.037 0.000 2.195 49 G HA2 -0.238 3.722 3.960 0.000 0.000 0.246 49 G HA3 -0.238 3.722 3.960 0.000 0.000 0.246 49 G C 0.133 175.020 174.900 -0.022 0.000 0.984 49 G CA -0.013 45.073 45.100 -0.024 0.000 0.633 49 G HN 0.742 nan 8.290 nan 0.000 0.525 50 V N 1.712 121.603 119.914 -0.038 0.000 2.555 50 V HA 0.406 4.526 4.120 0.000 0.000 0.286 50 V C 0.471 176.557 176.094 -0.012 0.000 1.044 50 V CA -0.154 62.131 62.300 -0.026 0.000 1.026 50 V CB 1.658 33.451 31.823 -0.051 0.000 0.981 50 V HN 0.349 nan 8.190 nan 0.000 0.480 51 D N 3.871 124.272 120.400 0.001 0.000 2.336 51 D HA 0.337 4.977 4.640 0.000 0.000 0.249 51 D C 0.900 177.212 176.300 0.020 0.000 1.213 51 D CA 0.223 54.231 54.000 0.013 0.000 0.870 51 D CB 1.653 42.461 40.800 0.014 0.000 1.076 51 D HN 0.591 nan 8.370 nan 0.000 0.483 52 A N 3.185 126.028 122.820 0.037 0.000 2.019 52 A HA -0.167 4.153 4.320 0.000 0.000 0.219 52 A C 2.174 179.806 177.584 0.080 0.000 1.164 52 A CA 1.781 53.860 52.037 0.069 0.000 0.644 52 A CB -0.530 18.537 19.000 0.111 0.000 0.805 52 A HN 0.620 nan 8.150 nan 0.000 0.449 53 S N -0.076 115.661 115.700 0.062 0.000 2.399 53 S HA -0.191 4.279 4.470 0.000 0.000 0.231 53 S C 1.817 176.461 174.600 0.074 0.000 1.022 53 S CA 1.604 59.842 58.200 0.063 0.000 0.983 53 S CB -0.355 62.873 63.200 0.046 0.000 0.803 53 S HN 0.594 nan 8.310 nan 0.000 0.480 54 K N 0.950 121.384 120.400 0.058 0.000 2.211 54 K HA 0.116 4.436 4.320 0.000 0.000 0.203 54 K C 1.788 178.434 176.600 0.077 0.000 1.050 54 K CA 1.581 57.900 56.287 0.053 0.000 0.945 54 K CB -0.286 32.227 32.500 0.023 0.000 0.732 54 K HN 0.806 nan 8.250 nan 0.000 0.451 55 I N -3.531 117.087 120.570 0.080 0.000 4.154 55 I HA 0.188 4.358 4.170 0.000 0.000 0.334 55 I C -0.282 176.070 176.117 0.390 0.000 1.371 55 I CA -0.543 60.819 61.300 0.103 0.000 1.110 55 I CB 1.008 38.870 38.000 -0.231 0.000 1.085 55 I HN -0.220 nan 8.210 nan 0.000 0.398 56 S N 1.192 117.085 115.700 0.322 0.000 2.648 56 S HA 0.640 5.110 4.470 0.000 0.000 0.305 56 S C -0.191 174.390 174.600 -0.031 0.000 1.094 56 S CA -0.746 57.592 58.200 0.229 0.000 0.983 56 S CB 1.835 65.127 63.200 0.153 0.000 1.101 56 S HN 0.117 nan 8.310 nan 0.000 0.514 57 M N 1.824 121.172 119.600 -0.419 0.000 2.232 57 M HA 0.183 4.663 4.480 0.000 0.000 0.321 57 M C 0.864 177.064 176.300 -0.165 0.000 1.101 57 M CA -0.014 55.059 55.300 -0.380 0.000 1.181 57 M CB 0.467 32.734 32.600 -0.555 0.000 1.432 57 M HN 0.690 nan 8.290 nan 0.000 0.457 58 S N 0.741 116.381 115.700 -0.100 0.000 2.568 58 S HA -0.004 4.466 4.470 0.000 0.000 0.282 58 S C 1.135 175.695 174.600 -0.067 0.000 1.338 58 S CA -0.326 57.842 58.200 -0.054 0.000 1.045 58 S CB 0.445 63.630 63.200 -0.026 0.000 0.873 58 S HN 0.726 nan 8.310 nan 0.000 0.516 59 E N 2.635 122.815 120.200 -0.033 0.000 2.130 59 E HA -0.226 4.124 4.350 0.000 0.000 0.196 59 E C 1.027 177.615 176.600 -0.020 0.000 0.998 59 E CA 1.595 57.986 56.400 -0.014 0.000 0.806 59 E CB -0.241 29.475 29.700 0.027 0.000 0.738 59 E HN 0.688 nan 8.360 nan 0.000 0.459 60 E N 1.171 121.360 120.200 -0.018 0.000 2.489 60 E HA 0.035 4.385 4.350 0.000 0.000 0.193 60 E C -0.474 176.110 176.600 -0.025 0.000 1.057 60 E CA 0.366 56.755 56.400 -0.017 0.000 0.866 60 E CB 0.055 29.749 29.700 -0.009 0.000 0.916 60 E HN 0.287 nan 8.360 nan 0.000 0.500 61 D N 0.505 120.881 120.400 -0.041 0.000 2.210 61 D HA 0.330 4.970 4.640 0.000 0.000 0.249 61 D C 0.109 176.378 176.300 -0.051 0.000 1.062 61 D CA -0.172 53.801 54.000 -0.045 0.000 0.891 61 D CB 1.640 42.405 40.800 -0.058 0.000 1.186 61 D HN -0.026 nan 8.370 nan 0.000 0.432 62 L N 0.701 121.906 121.223 -0.031 0.000 2.371 62 L HA 0.430 4.770 4.340 0.000 0.000 0.262 62 L C -0.596 176.274 176.870 -0.000 0.000 1.006 62 L CA -1.023 53.809 54.840 -0.014 0.000 0.818 62 L CB 2.078 44.135 42.059 -0.003 0.000 1.354 62 L HN 0.095 nan 8.230 nan 0.000 0.415 63 L N 2.242 123.481 121.223 0.026 0.000 2.257 63 L HA 0.392 4.732 4.340 0.000 0.000 0.290 63 L C 0.478 177.359 176.870 0.018 0.000 1.044 63 L CA -0.149 54.704 54.840 0.022 0.000 0.810 63 L CB 0.651 42.743 42.059 0.054 0.000 1.193 63 L HN 0.718 nan 8.230 nan 0.000 0.425 64 N N 1.693 120.372 118.700 -0.035 0.000 2.238 64 N HA 0.357 5.097 4.740 0.000 0.000 0.235 64 N C -0.217 175.193 175.510 -0.165 0.000 1.209 64 N CA -0.336 52.715 53.050 0.000 0.000 0.879 64 N CB 1.397 39.918 38.487 0.057 0.000 1.136 64 N HN 0.511 nan 8.380 nan 0.000 0.517 65 A N 0.929 123.523 122.820 -0.377 0.000 2.435 65 A HA 0.373 4.694 4.320 0.000 0.000 0.304 65 A C -0.353 176.768 177.584 -0.772 0.000 1.064 65 A CA -0.703 51.025 52.037 -0.516 0.000 0.727 65 A CB 1.770 20.644 19.000 -0.209 0.000 1.284 65 A HN 0.043 nan 8.150 nan 0.000 0.415 66 K N 0.357 120.273 120.400 -0.806 0.000 2.524 66 K HA 0.230 4.550 4.320 0.000 0.000 0.279 66 K C 1.324 177.798 176.600 -0.210 0.000 0.993 66 K CA 1.869 57.887 56.287 -0.449 0.000 1.030 66 K CB 0.233 32.677 32.500 -0.093 0.000 0.891 66 K HN 1.781 nan 8.250 nan 0.000 0.488 67 G N 2.770 111.498 108.800 -0.120 0.000 2.205 67 G HA2 -0.279 3.681 3.960 0.000 0.000 0.261 67 G HA3 -0.279 3.681 3.960 0.000 0.000 0.261 67 G C -0.040 174.835 174.900 -0.041 0.000 0.980 67 G CA 0.218 45.287 45.100 -0.051 0.000 0.632 67 G HN 0.696 nan 8.290 nan 0.000 0.533 68 E N 1.506 121.664 120.200 -0.070 0.000 2.442 68 E HA 0.410 4.761 4.350 0.000 0.000 0.262 68 E C 0.792 177.419 176.600 0.045 0.000 1.004 68 E CA 0.992 57.383 56.400 -0.016 0.000 0.928 68 E CB 0.486 30.166 29.700 -0.032 0.000 0.937 68 E HN 0.529 nan 8.360 nan 0.000 0.446 69 T N -0.321 114.283 114.554 0.085 0.000 2.916 69 T HA 0.604 4.954 4.350 0.000 0.000 0.292 69 T C -0.965 173.879 174.700 0.241 0.000 1.055 69 T CA -0.889 61.295 62.100 0.141 0.000 1.009 69 T CB 1.053 69.966 68.868 0.075 0.000 1.118 69 T HN 0.354 nan 8.240 nan 0.000 0.497 70 F N 0.770 120.801 119.950 0.135 0.000 2.547 70 F HA 0.668 5.195 4.527 -0.000 0.000 0.316 70 F C -0.926 174.991 175.800 0.195 0.000 1.121 70 F CA -0.863 57.222 58.000 0.141 0.000 0.911 70 F CB 1.814 40.887 39.000 0.122 0.000 1.179 70 F HN 0.767 nan 8.300 nan 0.000 0.443 71 E N 4.429 124.333 120.200 -0.492 0.000 2.212 71 E HA 0.714 5.064 4.350 0.000 0.000 0.268 71 E C -1.545 174.682 176.600 -0.620 0.000 0.902 71 E CA -1.080 55.075 56.400 -0.408 0.000 0.779 71 E CB 2.934 32.496 29.700 -0.230 0.000 1.172 71 E HN 0.484 nan 8.360 nan 0.000 0.409 72 V N 0.929 120.632 119.914 -0.353 0.000 3.087 72 V HA 0.800 4.920 4.120 0.000 0.000 0.306 72 V C -1.667 174.334 176.094 -0.156 0.000 1.187 72 V CA -0.554 61.597 62.300 -0.248 0.000 0.999 72 V CB 2.057 33.805 31.823 -0.126 0.000 1.049 72 V HN 0.808 nan 8.190 nan 0.000 0.431 73 A N 5.722 128.459 122.820 -0.138 0.000 2.355 73 A HA 0.900 5.221 4.320 0.000 0.000 0.317 73 A C -1.327 176.171 177.584 -0.142 0.000 1.094 73 A CA -0.605 51.357 52.037 -0.125 0.000 0.764 73 A CB 1.248 20.189 19.000 -0.100 0.000 1.230 73 A HN 0.813 nan 8.150 nan 0.000 0.448 74 L N 1.991 123.108 121.223 -0.176 0.000 2.325 74 L HA 0.495 4.835 4.340 0.000 0.000 0.278 74 L C 0.820 177.625 176.870 -0.108 0.000 1.023 74 L CA -0.493 54.212 54.840 -0.225 0.000 0.811 74 L CB 2.141 43.897 42.059 -0.505 0.000 1.249 74 L HN 0.904 nan 8.230 nan 0.000 0.431 75 S N -0.316 115.362 115.700 -0.036 0.000 2.830 75 S HA 0.111 4.581 4.470 0.000 0.000 0.249 75 S C 0.583 175.216 174.600 0.055 0.000 1.084 75 S CA -0.459 57.742 58.200 0.003 0.000 0.852 75 S CB 0.087 63.287 63.200 -0.000 0.000 0.802 75 S HN 0.607 nan 8.310 nan 0.000 0.481 76 N N 3.272 122.038 118.700 0.111 0.000 2.458 76 N HA 0.094 4.834 4.740 0.000 0.000 0.258 76 N C -0.503 175.117 175.510 0.182 0.000 1.219 76 N CA 0.326 53.447 53.050 0.119 0.000 0.902 76 N CB 0.533 39.075 38.487 0.093 0.000 1.076 76 N HN 0.344 nan 8.380 nan 0.000 0.455 77 K N 1.465 121.931 120.400 0.111 0.000 2.258 77 K HA 0.430 4.751 4.320 0.000 0.000 0.264 77 K C 0.797 177.457 176.600 0.100 0.000 1.007 77 K CA -0.419 55.939 56.287 0.118 0.000 0.941 77 K CB 0.692 33.230 32.500 0.064 0.000 0.966 77 K HN 0.826 nan 8.250 nan 0.000 0.480 78 G N 0.980 109.856 108.800 0.126 0.000 2.334 78 G HA2 -0.075 3.885 3.960 0.000 0.000 0.315 78 G HA3 -0.075 3.885 3.960 0.000 0.000 0.315 78 G C -1.666 173.315 174.900 0.135 0.000 1.284 78 G CA -0.933 44.198 45.100 0.051 0.000 0.985 78 G HN 0.475 nan 8.290 nan 0.000 0.504 79 E N -0.426 119.801 120.200 0.044 0.000 2.216 79 E HA 0.549 4.899 4.350 0.000 0.000 0.279 79 E C -1.427 175.216 176.600 0.071 0.000 0.997 79 E CA -0.417 56.053 56.400 0.116 0.000 0.817 79 E CB 1.713 31.440 29.700 0.045 0.000 1.096 79 E HN 0.365 nan 8.360 nan 0.000 0.393 80 Y N 0.566 120.927 120.300 0.103 0.000 2.326 80 Y HA 0.212 4.762 4.550 -0.001 0.000 0.329 80 Y C 0.006 176.065 175.900 0.266 0.000 0.973 80 Y CA -0.698 57.545 58.100 0.238 0.000 1.162 80 Y CB 1.878 40.556 38.460 0.362 0.000 1.147 80 Y HN 0.308 nan 8.280 nan 0.000 0.456 81 S N 4.919 120.811 115.700 0.320 0.000 2.525 81 S HA 0.693 5.164 4.470 0.000 0.000 0.278 81 S C -0.725 173.988 174.600 0.189 0.000 1.234 81 S CA -0.560 57.716 58.200 0.126 0.000 1.058 81 S CB 0.113 63.355 63.200 0.069 0.000 0.983 81 S HN 0.517 nan 8.310 nan 0.000 0.495 82 F N 1.160 121.039 119.950 -0.119 0.000 2.650 82 F HA 0.900 5.428 4.527 0.001 0.000 0.320 82 F C -0.958 174.754 175.800 -0.147 0.000 1.091 82 F CA -1.499 56.261 58.000 -0.400 0.000 0.962 82 F CB 1.023 39.345 39.000 -1.130 0.000 1.363 82 F HN 0.604 nan 8.300 nan 0.000 0.482 83 Y N -0.719 119.602 120.300 0.036 0.000 2.638 83 Y HA 0.604 5.155 4.550 0.001 0.000 0.335 83 Y C -1.479 174.586 175.900 0.276 0.000 1.155 83 Y CA -2.425 55.772 58.100 0.162 0.000 1.046 83 Y CB 0.765 39.264 38.460 0.065 0.000 1.303 83 Y HN 1.046 nan 8.280 nan 0.000 0.460 84 C N 3.220 122.835 119.300 0.525 0.000 2.265 84 C HA 0.468 4.928 4.460 0.000 0.000 0.332 84 C C 1.725 176.918 174.990 0.338 0.000 1.248 84 C CA 0.499 59.709 59.018 0.322 0.000 1.727 84 C CB -0.671 27.215 27.740 0.243 0.000 2.348 84 C HN 1.028 nan 8.230 nan 0.000 0.519 85 S N 6.141 121.988 115.700 0.245 0.000 2.356 85 S HA -0.080 4.390 4.470 0.000 0.000 0.223 85 S C -0.467 174.166 174.600 0.056 0.000 1.032 85 S CA 1.758 60.114 58.200 0.260 0.000 1.005 85 S CB -1.467 61.857 63.200 0.207 0.000 0.867 85 S HN 0.824 nan 8.310 nan 0.000 0.449 86 P HA -0.049 nan 4.420 nan 0.000 0.221 86 P C 0.251 177.296 177.300 -0.425 0.000 1.150 86 P CA 1.238 64.152 63.100 -0.309 0.000 0.800 86 P CB -0.226 31.203 31.700 -0.452 0.000 0.787 87 H N -1.240 117.872 119.070 0.070 0.000 2.567 87 H HA 0.226 4.782 4.556 0.000 0.000 0.267 87 H C 1.652 177.018 175.328 0.064 0.000 1.148 87 H CA -0.218 55.860 56.048 0.051 0.000 1.031 87 H CB 0.332 30.124 29.762 0.050 0.000 1.691 87 H HN 0.257 nan 8.280 nan 0.000 0.588 88 Q N 1.006 120.880 119.800 0.124 0.000 2.124 88 Q HA -0.080 4.260 4.340 0.000 0.000 0.202 88 Q C 2.119 178.143 176.000 0.041 0.000 0.977 88 Q CA 1.552 57.408 55.803 0.087 0.000 0.850 88 Q CB 0.040 28.751 28.738 -0.045 0.000 0.901 88 Q HN 0.517 nan 8.270 nan 0.000 0.429 89 G N -0.155 108.661 108.800 0.026 0.000 2.443 89 G HA2 -0.135 3.825 3.960 0.000 0.000 0.219 89 G HA3 -0.135 3.825 3.960 0.000 0.000 0.219 89 G C 1.306 176.225 174.900 0.032 0.000 1.131 89 G CA 0.587 45.694 45.100 0.012 0.000 0.775 89 G HN 0.447 nan 8.290 nan 0.000 0.547 90 A N -0.218 122.641 122.820 0.066 0.000 2.209 90 A HA 0.420 4.740 4.320 0.000 0.000 0.212 90 A C 2.061 179.672 177.584 0.046 0.000 1.158 90 A CA 1.470 53.542 52.037 0.057 0.000 0.742 90 A CB -0.465 18.583 19.000 0.080 0.000 0.790 90 A HN 1.561 nan 8.150 nan 0.000 0.472 91 G N -1.972 106.861 108.800 0.055 0.000 2.141 91 G HA2 -0.250 3.710 3.960 0.000 0.000 0.231 91 G HA3 -0.250 3.710 3.960 0.000 0.000 0.231 91 G C 0.271 175.225 174.900 0.089 0.000 0.984 91 G CA 0.232 45.364 45.100 0.054 0.000 0.660 91 G HN 0.598 nan 8.290 nan 0.000 0.525 92 M N 1.726 121.396 119.600 0.118 0.000 3.042 92 M HA 0.501 4.981 4.480 0.000 0.000 0.283 92 M C 0.522 177.027 176.300 0.343 0.000 1.473 92 M CA -0.219 55.167 55.300 0.143 0.000 1.583 92 M CB -0.050 32.581 32.600 0.052 0.000 1.221 92 M HN 0.631 nan 8.290 nan 0.000 0.518 93 V N 0.874 120.988 119.914 0.334 0.000 3.102 93 V HA 1.125 5.245 4.120 0.000 0.000 0.312 93 V C -0.370 175.696 176.094 -0.047 0.000 1.135 93 V CA -0.388 62.025 62.300 0.188 0.000 1.022 93 V CB 1.649 33.502 31.823 0.050 0.000 1.056 93 V HN 0.639 nan 8.190 nan 0.000 0.436 94 G N 0.778 109.133 108.800 -0.742 0.000 2.645 94 G HA2 0.704 4.664 3.960 0.000 0.000 0.292 94 G HA3 0.704 4.664 3.960 0.000 0.000 0.292 94 G C -1.849 172.336 174.900 -1.192 0.000 1.415 94 G CA -0.819 43.636 45.100 -1.075 0.000 0.785 94 G HN 1.031 nan 8.290 nan 0.000 0.483 95 K N -0.536 119.440 120.400 -0.707 0.000 2.535 95 K HA 0.588 4.909 4.320 0.000 0.000 0.251 95 K C -1.792 174.651 176.600 -0.263 0.000 0.942 95 K CA -0.678 55.400 56.287 -0.348 0.000 0.798 95 K CB 2.731 35.121 32.500 -0.183 0.000 1.267 95 K HN 0.633 nan 8.250 nan 0.000 0.434 96 V N 3.027 122.894 119.914 -0.077 0.000 2.581 96 V HA 0.625 4.745 4.120 0.000 0.000 0.303 96 V C -1.171 174.920 176.094 -0.006 0.000 1.041 96 V CA -0.055 62.052 62.300 -0.321 0.000 0.907 96 V CB 2.023 33.593 31.823 -0.422 0.000 0.994 96 V HN 0.876 nan 8.190 nan 0.000 0.442 97 T N 5.827 120.357 114.554 -0.039 0.000 2.779 97 T HA 0.509 4.859 4.350 0.000 0.000 0.280 97 T C -0.533 174.204 174.700 0.062 0.000 0.987 97 T CA -0.298 61.843 62.100 0.067 0.000 0.966 97 T CB 1.332 70.225 68.868 0.042 0.000 0.933 97 T HN 0.555 nan 8.240 nan 0.000 0.442 98 V N 5.735 125.720 119.914 0.118 0.000 2.348 98 V HA 0.416 4.536 4.120 0.000 0.000 0.270 98 V C 0.061 176.203 176.094 0.080 0.000 1.037 98 V CA -0.870 61.478 62.300 0.081 0.000 0.872 98 V CB 0.134 32.014 31.823 0.094 0.000 1.002 98 V HN 0.962 nan 8.190 nan 0.000 0.464 99 N N 0.000 118.732 118.700 0.053 0.000 1.763 99 N HA 0.000 4.740 4.740 0.000 0.000 0.220 99 N CA 0.000 53.076 53.050 0.043 0.000 0.885 99 N CB 0.000 38.510 38.487 0.039 0.000 1.341 99 N HN 0.000 nan 8.380 nan 0.000 0.667