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 1msa_1_C DATA FIRST_RESID 1 DATA SEQUENCE DNILYSGETL STGEFLNYGS FVFIMQEDcN LVLYDVDKPI WATNTGGLSR DATA SEQUENCE ScFLSMQTDG NLVVYNPSNK PIWASNTGGQ NGNYVCILQK DRNVVIYGTD DATA SEQUENCE RWATGTHTG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.405 176.300 0.176 0.000 2.045 1 D CA 0.000 54.084 54.000 0.139 0.000 0.868 1 D CB 0.000 40.872 40.800 0.120 0.000 0.688 2 N N 1.214 120.017 118.700 0.171 0.000 2.204 2 N HA 0.206 4.946 4.740 0.000 0.000 0.219 2 N C -0.348 175.206 175.510 0.074 0.000 1.151 2 N CA 0.056 53.207 53.050 0.168 0.000 0.867 2 N CB 0.420 39.036 38.487 0.216 0.000 1.043 2 N HN 0.385 nan 8.380 nan 0.000 0.516 3 I N 0.784 121.374 120.570 0.034 0.000 2.498 3 I HA 0.322 4.492 4.170 0.000 0.000 0.290 3 I C -1.304 174.754 176.117 -0.098 0.000 1.032 3 I CA -1.171 60.059 61.300 -0.116 0.000 1.073 3 I CB 2.488 40.297 38.000 -0.319 0.000 1.251 3 I HN -0.127 nan 8.210 nan 0.000 0.426 4 L N 7.616 128.776 121.223 -0.104 0.000 2.318 4 L HA 0.492 4.832 4.340 0.000 0.000 0.277 4 L C -1.151 175.712 176.870 -0.011 0.000 1.008 4 L CA -0.166 54.691 54.840 0.029 0.000 0.846 4 L CB 0.474 42.603 42.059 0.116 0.000 1.220 4 L HN 0.283 nan 8.230 nan 0.000 0.423 5 Y N 1.752 122.110 120.300 0.098 0.000 2.301 5 Y HA 0.386 4.936 4.550 0.000 0.000 0.328 5 Y C 1.216 177.182 175.900 0.110 0.000 1.242 5 Y CA -0.049 58.108 58.100 0.096 0.000 1.323 5 Y CB 0.872 39.371 38.460 0.065 0.000 1.266 5 Y HN 0.713 nan 8.280 nan 0.000 0.527 6 S N 0.433 116.303 115.700 0.284 0.000 2.552 6 S HA 0.359 4.829 4.470 0.000 0.000 0.289 6 S C 1.159 175.873 174.600 0.189 0.000 1.304 6 S CA -0.014 58.323 58.200 0.228 0.000 1.063 6 S CB 0.433 63.794 63.200 0.267 0.000 0.848 6 S HN 1.402 nan 8.310 nan 0.000 0.499 7 G N 1.574 110.468 108.800 0.158 0.000 2.194 7 G HA2 -0.196 3.764 3.960 0.000 0.000 0.236 7 G HA3 -0.196 3.764 3.960 0.000 0.000 0.236 7 G C -0.220 174.753 174.900 0.122 0.000 0.987 7 G CA 0.119 45.293 45.100 0.123 0.000 0.635 7 G HN 0.784 nan 8.290 nan 0.000 0.520 8 E N 0.098 120.391 120.200 0.155 0.000 2.232 8 E HA 0.678 5.028 4.350 0.000 0.000 0.265 8 E C -0.587 176.113 176.600 0.168 0.000 1.001 8 E CA -0.347 56.143 56.400 0.149 0.000 0.870 8 E CB 1.570 31.377 29.700 0.178 0.000 1.175 8 E HN 0.090 nan 8.360 nan 0.000 0.407 9 T N 1.153 115.797 114.554 0.151 0.000 2.912 9 T HA 0.378 4.728 4.350 0.000 0.000 0.299 9 T C -0.767 174.025 174.700 0.153 0.000 1.052 9 T CA -0.671 61.547 62.100 0.196 0.000 0.996 9 T CB 0.768 69.752 68.868 0.194 0.000 1.070 9 T HN 0.208 nan 8.240 nan 0.000 0.465 10 L N 2.485 123.818 121.223 0.184 0.000 2.265 10 L HA 0.484 4.824 4.340 0.000 0.000 0.289 10 L C 0.535 177.499 176.870 0.158 0.000 1.033 10 L CA -0.572 54.344 54.840 0.127 0.000 0.814 10 L CB 1.496 43.623 42.059 0.114 0.000 1.203 10 L HN 0.586 nan 8.230 nan 0.000 0.423 11 S N 1.045 116.805 115.700 0.100 0.000 2.632 11 S HA 0.119 4.589 4.470 0.000 0.000 0.267 11 S C 0.321 174.987 174.600 0.109 0.000 1.276 11 S CA -0.418 57.848 58.200 0.109 0.000 0.998 11 S CB 1.297 64.519 63.200 0.038 0.000 0.953 11 S HN 0.684 nan 8.310 nan 0.000 0.547 12 T N 0.499 115.125 114.554 0.122 0.000 2.905 12 T HA 0.334 4.684 4.350 0.000 0.000 0.299 12 T C 1.363 176.116 174.700 0.088 0.000 1.024 12 T CA 1.128 63.288 62.100 0.101 0.000 1.151 12 T CB -0.659 68.265 68.868 0.094 0.000 0.987 12 T HN 1.168 nan 8.240 nan 0.000 0.535 13 G N 3.534 112.395 108.800 0.102 0.000 2.241 13 G HA2 -0.194 3.766 3.960 0.000 0.000 0.244 13 G HA3 -0.194 3.766 3.960 0.000 0.000 0.244 13 G C -0.024 174.996 174.900 0.199 0.000 0.998 13 G CA 0.289 45.468 45.100 0.133 0.000 0.621 13 G HN 0.831 nan 8.290 nan 0.000 0.519 14 E N -0.089 120.184 120.200 0.121 0.000 2.318 14 E HA 0.642 4.992 4.350 0.000 0.000 0.265 14 E C 0.012 176.675 176.600 0.105 0.000 1.069 14 E CA -0.066 56.338 56.400 0.007 0.000 0.893 14 E CB 0.775 30.436 29.700 -0.064 0.000 1.076 14 E HN 0.650 nan 8.360 nan 0.000 0.414 15 F N -1.439 118.563 119.950 0.087 0.000 2.745 15 F HA 0.534 5.061 4.527 -0.000 0.000 0.316 15 F C -1.712 174.182 175.800 0.157 0.000 1.155 15 F CA -1.302 56.766 58.000 0.113 0.000 0.937 15 F CB 0.698 39.767 39.000 0.116 0.000 1.361 15 F HN 0.151 nan 8.300 nan 0.000 0.472 16 L N 2.414 123.934 121.223 0.493 0.000 2.334 16 L HA 0.573 4.913 4.340 0.000 0.000 0.272 16 L C -0.926 176.277 176.870 0.555 0.000 1.020 16 L CA -0.896 54.195 54.840 0.418 0.000 0.812 16 L CB 1.881 44.159 42.059 0.365 0.000 1.264 16 L HN 0.864 nan 8.230 nan 0.000 0.439 17 N N 1.373 120.345 118.700 0.453 0.000 2.331 17 N HA 0.332 5.072 4.740 0.000 0.000 0.280 17 N C -1.849 173.869 175.510 0.346 0.000 1.155 17 N CA -0.620 52.665 53.050 0.392 0.000 0.822 17 N CB 2.640 41.350 38.487 0.372 0.000 1.619 17 N HN 0.557 nan 8.380 nan 0.000 0.476 18 Y N 0.664 121.066 120.300 0.171 0.000 2.298 18 Y HA 0.422 4.972 4.550 0.000 0.000 0.322 18 Y C 0.682 176.532 175.900 -0.084 0.000 1.138 18 Y CA 0.769 58.928 58.100 0.099 0.000 1.127 18 Y CB 0.672 39.239 38.460 0.180 0.000 1.178 18 Y HN 1.121 nan 8.280 nan 0.000 0.428 19 G N 2.920 111.376 108.800 -0.573 0.000 2.622 19 G HA2 -0.397 3.563 3.960 0.000 0.000 0.307 19 G HA3 -0.397 3.563 3.960 0.000 0.000 0.307 19 G C 0.976 175.659 174.900 -0.360 0.000 1.226 19 G CA 0.780 45.570 45.100 -0.516 0.000 0.997 19 G HN 1.533 nan 8.290 nan 0.000 0.551 20 S N 0.209 115.607 115.700 -0.502 0.000 2.671 20 S HA 0.499 4.969 4.470 0.000 0.000 0.220 20 S C 0.272 174.830 174.600 -0.070 0.000 0.951 20 S CA 0.309 58.345 58.200 -0.274 0.000 0.932 20 S CB -0.044 63.031 63.200 -0.208 0.000 0.777 20 S HN 0.599 nan 8.310 nan 0.000 0.508 21 F N 1.563 121.580 119.950 0.110 0.000 2.410 21 F HA 0.652 5.179 4.527 0.000 0.000 0.349 21 F C -0.083 175.816 175.800 0.165 0.000 1.117 21 F CA -2.101 55.989 58.000 0.150 0.000 1.104 21 F CB 1.222 40.326 39.000 0.174 0.000 1.122 21 F HN -0.148 nan 8.300 nan 0.000 0.483 22 V N 4.718 124.859 119.914 0.378 0.000 2.525 22 V HA 0.304 4.424 4.120 0.000 0.000 0.299 22 V C -1.210 175.140 176.094 0.425 0.000 1.034 22 V CA -0.767 61.714 62.300 0.301 0.000 0.863 22 V CB 1.921 33.795 31.823 0.086 0.000 0.999 22 V HN 0.504 nan 8.190 nan 0.000 0.423 23 F N 6.735 126.838 119.950 0.256 0.000 2.308 23 F HA 0.669 5.196 4.527 0.000 0.000 0.370 23 F C -0.387 175.574 175.800 0.268 0.000 1.100 23 F CA -0.904 57.223 58.000 0.212 0.000 1.108 23 F CB 0.885 39.975 39.000 0.149 0.000 1.293 23 F HN 0.450 nan 8.300 nan 0.000 0.478 24 I N 6.664 127.252 120.570 0.030 0.000 2.530 24 I HA 0.416 4.586 4.170 0.000 0.000 0.297 24 I C -0.917 175.150 176.117 -0.084 0.000 1.011 24 I CA -1.210 60.139 61.300 0.082 0.000 1.107 24 I CB 1.727 39.852 38.000 0.207 0.000 1.285 24 I HN 0.575 nan 8.210 nan 0.000 0.436 25 M N 7.146 126.737 119.600 -0.016 0.000 2.664 25 M HA 0.319 4.799 4.480 0.000 0.000 0.332 25 M C -0.520 175.798 176.300 0.029 0.000 1.354 25 M CA 0.167 55.448 55.300 -0.032 0.000 1.399 25 M CB -0.060 32.551 32.600 0.018 0.000 1.224 25 M HN 0.510 nan 8.290 nan 0.000 0.479 26 Q N 1.010 120.818 119.800 0.014 0.000 2.492 26 Q HA -0.022 4.318 4.340 0.000 0.000 0.238 26 Q C 0.733 176.755 176.000 0.035 0.000 1.045 26 Q CA -0.001 55.825 55.803 0.039 0.000 0.934 26 Q CB 0.646 29.407 28.738 0.038 0.000 1.276 26 Q HN 0.644 nan 8.270 nan 0.000 0.521 27 E N 1.329 121.554 120.200 0.041 0.000 2.268 27 E HA -0.186 4.164 4.350 0.000 0.000 0.195 27 E C 0.764 177.381 176.600 0.028 0.000 0.995 27 E CA 1.568 57.992 56.400 0.040 0.000 0.836 27 E CB 0.046 29.769 29.700 0.038 0.000 0.763 27 E HN 0.635 nan 8.360 nan 0.000 0.491 28 D N -1.334 119.075 120.400 0.017 0.000 2.340 28 D HA -0.044 4.596 4.640 0.000 0.000 0.220 28 D C 0.311 176.607 176.300 -0.008 0.000 1.039 28 D CA 0.366 54.369 54.000 0.005 0.000 0.866 28 D CB -0.550 40.250 40.800 -0.001 0.000 0.913 28 D HN 0.217 nan 8.370 nan 0.000 0.523 29 c N -0.668 117.927 118.600 -0.009 0.000 4.552 29 c HA -0.185 4.385 4.570 0.000 0.000 0.268 29 c C 0.208 174.253 174.090 -0.074 0.000 1.288 29 c CA -0.107 56.206 56.329 -0.025 0.000 1.776 29 c CB -3.054 39.449 42.510 -0.012 0.000 1.415 29 c HN 0.547 nan 8.230 nan 0.000 0.729 30 N N 0.878 119.525 118.700 -0.088 0.000 2.422 30 N HA 0.577 5.317 4.740 0.000 0.000 0.266 30 N C -0.712 174.685 175.510 -0.188 0.000 1.007 30 N CA -0.312 52.644 53.050 -0.157 0.000 0.941 30 N CB 0.805 39.210 38.487 -0.138 0.000 1.115 30 N HN 0.424 nan 8.380 nan 0.000 0.492 31 L N 5.226 126.272 121.223 -0.294 0.000 2.261 31 L HA 0.493 4.833 4.340 0.000 0.000 0.289 31 L C -1.191 175.488 176.870 -0.319 0.000 1.059 31 L CA -0.312 54.321 54.840 -0.345 0.000 0.816 31 L CB 0.555 42.363 42.059 -0.418 0.000 1.191 31 L HN 0.250 nan 8.230 nan 0.000 0.431 32 V N 5.593 125.350 119.914 -0.260 0.000 2.769 32 V HA 0.473 4.593 4.120 0.000 0.000 0.312 32 V C -0.610 175.457 176.094 -0.045 0.000 1.061 32 V CA -0.812 61.361 62.300 -0.211 0.000 0.931 32 V CB 1.849 33.421 31.823 -0.419 0.000 1.010 32 V HN 0.654 nan 8.190 nan 0.000 0.433 33 L N 4.400 125.693 121.223 0.117 0.000 2.280 33 L HA 0.625 4.965 4.340 0.000 0.000 0.287 33 L C -1.313 175.555 176.870 -0.003 0.000 1.023 33 L CA 0.120 55.116 54.840 0.260 0.000 0.819 33 L CB 0.672 42.933 42.059 0.336 0.000 1.212 33 L HN 0.556 nan 8.230 nan 0.000 0.420 34 Y N 2.695 123.107 120.300 0.186 0.000 2.387 34 Y HA 0.439 4.989 4.550 0.000 0.000 0.336 34 Y C -0.160 175.851 175.900 0.185 0.000 1.067 34 Y CA -0.550 57.633 58.100 0.138 0.000 1.114 34 Y CB 1.593 40.105 38.460 0.087 0.000 1.208 34 Y HN 0.516 nan 8.280 nan 0.000 0.458 35 D N 2.924 123.526 120.400 0.337 0.000 2.472 35 D HA 0.450 5.090 4.640 0.000 0.000 0.234 35 D C 0.340 176.783 176.300 0.238 0.000 1.088 35 D CA 0.230 54.435 54.000 0.342 0.000 0.882 35 D CB 0.433 41.405 40.800 0.287 0.000 1.037 35 D HN 0.481 nan 8.370 nan 0.000 0.520 36 V N 3.271 123.295 119.914 0.183 0.000 0.687 36 V HA -0.404 3.716 4.120 0.000 0.000 0.092 36 V C 1.427 177.558 176.094 0.062 0.000 0.833 36 V CA 2.007 64.354 62.300 0.078 0.000 3.109 36 V CB -1.111 30.743 31.823 0.052 0.000 0.222 36 V HN 0.763 nan 8.190 nan 0.000 0.151 37 D N 0.457 120.893 120.400 0.059 0.000 2.369 37 D HA 0.092 4.732 4.640 0.000 0.000 0.211 37 D C 0.600 177.008 176.300 0.181 0.000 1.077 37 D CA 0.347 54.367 54.000 0.034 0.000 0.842 37 D CB 0.208 41.002 40.800 -0.010 0.000 0.947 37 D HN 0.685 nan 8.370 nan 0.000 0.509 38 K N 2.214 122.747 120.400 0.221 0.000 2.253 38 K HA 0.238 4.559 4.320 0.000 0.000 0.277 38 K C -2.624 174.119 176.600 0.239 0.000 1.053 38 K CA -1.956 54.455 56.287 0.206 0.000 0.892 38 K CB 1.419 33.997 32.500 0.130 0.000 1.102 38 K HN -0.092 nan 8.250 nan 0.000 0.469 39 P HA 0.025 nan 4.420 nan 0.000 0.276 39 P C 0.293 177.559 177.300 -0.057 0.000 1.264 39 P CA -0.215 62.797 63.100 -0.147 0.000 0.769 39 P CB 0.579 32.152 31.700 -0.211 0.000 0.840 40 I N 1.106 121.660 120.570 -0.026 0.000 2.867 40 I HA 0.183 4.353 4.170 0.000 0.000 0.265 40 I C 0.679 176.873 176.117 0.128 0.000 1.162 40 I CA 0.696 62.024 61.300 0.046 0.000 1.471 40 I CB -0.693 37.334 38.000 0.045 0.000 1.123 40 I HN 0.414 nan 8.210 nan 0.000 0.440 41 W N 0.445 121.667 121.300 -0.129 0.000 3.363 41 W HA 0.620 5.280 4.660 0.000 0.000 0.306 41 W C -1.630 174.796 176.519 -0.156 0.000 1.253 41 W CA -0.509 56.770 57.345 -0.111 0.000 1.195 41 W CB 1.345 30.762 29.460 -0.071 0.000 1.366 41 W HN -0.079 nan 8.180 nan 0.000 0.551 42 A N 1.368 123.687 122.820 -0.835 0.000 2.609 42 A HA 0.541 4.862 4.320 0.000 0.000 0.291 42 A C 0.295 177.052 177.584 -1.378 0.000 1.096 42 A CA 0.021 51.551 52.037 -0.845 0.000 0.684 42 A CB 1.185 19.886 19.000 -0.498 0.000 1.282 42 A HN 0.929 nan 8.150 nan 0.000 0.412 43 T N -1.318 112.594 114.554 -1.071 0.000 3.043 43 T HA 0.075 4.425 4.350 0.000 0.000 0.263 43 T C 0.535 174.891 174.700 -0.574 0.000 1.094 43 T CA 0.867 62.332 62.100 -1.059 0.000 1.127 43 T CB -0.339 67.792 68.868 -1.229 0.000 0.905 43 T HN 0.937 nan 8.240 nan 0.000 0.490 44 N N 1.327 119.755 118.700 -0.453 0.000 2.780 44 N HA -0.125 4.615 4.740 0.000 0.000 0.248 44 N C 0.399 175.802 175.510 -0.179 0.000 1.102 44 N CA 1.305 54.191 53.050 -0.273 0.000 0.697 44 N CB -1.925 36.422 38.487 -0.233 0.000 1.028 44 N HN 0.828 nan 8.380 nan 0.000 0.554 45 T N -3.771 110.670 114.554 -0.188 0.000 3.129 45 T HA 0.333 4.683 4.350 0.000 0.000 0.267 45 T C 0.997 175.646 174.700 -0.085 0.000 1.018 45 T CA 0.164 62.201 62.100 -0.105 0.000 0.903 45 T CB 0.575 69.393 68.868 -0.082 0.000 1.067 45 T HN 0.365 nan 8.240 nan 0.000 0.549 46 G N 0.067 108.808 108.800 -0.098 0.000 2.343 46 G HA2 0.429 4.389 3.960 0.000 0.000 0.254 46 G HA3 0.429 4.389 3.960 0.000 0.000 0.254 46 G C 1.143 176.017 174.900 -0.042 0.000 1.277 46 G CA 0.039 45.099 45.100 -0.066 0.000 0.909 46 G HN 1.093 nan 8.290 nan 0.000 0.502 47 G N 1.359 110.144 108.800 -0.025 0.000 2.194 47 G HA2 -0.285 3.675 3.960 0.000 0.000 0.236 47 G HA3 -0.285 3.675 3.960 0.000 0.000 0.236 47 G C 1.248 176.142 174.900 -0.010 0.000 0.987 47 G CA 0.372 45.463 45.100 -0.015 0.000 0.635 47 G HN 0.671 nan 8.290 nan 0.000 0.520 48 L N -0.056 121.159 121.223 -0.013 0.000 2.376 48 L HA 0.375 4.715 4.340 0.000 0.000 0.219 48 L C 1.398 178.271 176.870 0.005 0.000 1.133 48 L CA 1.401 56.238 54.840 -0.005 0.000 0.816 48 L CB 0.013 42.069 42.059 -0.006 0.000 0.933 48 L HN 0.431 nan 8.230 nan 0.000 0.449 49 S N -1.941 113.764 115.700 0.008 0.000 2.654 49 S HA 0.494 4.964 4.470 0.000 0.000 0.267 49 S C -1.604 173.010 174.600 0.023 0.000 1.151 49 S CA -0.808 57.404 58.200 0.020 0.000 0.873 49 S CB 1.212 64.429 63.200 0.029 0.000 1.181 49 S HN -0.041 nan 8.310 nan 0.000 0.489 50 R N 0.736 121.257 120.500 0.036 0.000 2.744 50 R HA 0.600 4.940 4.340 0.000 0.000 0.279 50 R C -0.676 175.661 176.300 0.062 0.000 0.977 50 R CA -0.230 55.894 56.100 0.040 0.000 0.906 50 R CB 1.140 31.460 30.300 0.035 0.000 1.197 50 R HN 0.990 nan 8.270 nan 0.000 0.463 51 S N -0.178 115.561 115.700 0.065 0.000 3.706 51 S HA -0.165 4.305 4.470 0.000 0.000 0.363 51 S C 0.450 175.136 174.600 0.143 0.000 0.999 51 S CA 0.570 58.825 58.200 0.092 0.000 1.143 51 S CB -1.881 61.370 63.200 0.085 0.000 0.902 51 S HN 0.643 nan 8.310 nan 0.000 0.476 52 c N 1.567 120.240 118.600 0.122 0.000 2.649 52 c HA 0.699 5.269 4.570 0.000 0.000 0.377 52 c C 0.670 174.906 174.090 0.242 0.000 1.321 52 c CA -0.448 55.966 56.329 0.142 0.000 2.368 52 c CB -0.516 42.018 42.510 0.040 0.000 2.597 52 c HN 0.677 nan 8.230 nan 0.000 0.678 53 F N 0.430 120.445 119.950 0.109 0.000 2.563 53 F HA 0.766 5.293 4.527 0.000 0.000 0.316 53 F C -1.063 174.823 175.800 0.143 0.000 1.076 53 F CA -1.522 56.544 58.000 0.111 0.000 0.921 53 F CB 0.696 39.762 39.000 0.109 0.000 1.209 53 F HN 0.332 nan 8.300 nan 0.000 0.462 54 L N 2.666 124.039 121.223 0.250 0.000 2.282 54 L HA 0.687 5.027 4.340 0.000 0.000 0.288 54 L C -0.494 176.536 176.870 0.268 0.000 1.033 54 L CA -0.035 54.902 54.840 0.162 0.000 0.807 54 L CB 1.427 43.557 42.059 0.117 0.000 1.209 54 L HN 0.842 nan 8.230 nan 0.000 0.423 55 S N 5.504 121.348 115.700 0.240 0.000 2.552 55 S HA 0.568 5.038 4.470 0.000 0.000 0.314 55 S C -0.573 174.150 174.600 0.205 0.000 1.099 55 S CA -0.746 57.630 58.200 0.293 0.000 1.070 55 S CB 0.853 64.317 63.200 0.439 0.000 0.998 55 S HN 0.679 nan 8.310 nan 0.000 0.474 56 M N 5.504 125.217 119.600 0.187 0.000 2.094 56 M HA 0.385 4.865 4.480 0.000 0.000 0.348 56 M C -0.293 176.085 176.300 0.130 0.000 1.267 56 M CA 0.206 55.590 55.300 0.140 0.000 1.125 56 M CB 0.316 33.004 32.600 0.147 0.000 1.527 56 M HN 0.675 nan 8.290 nan 0.000 0.447 57 Q N 1.574 121.424 119.800 0.082 0.000 2.256 57 Q HA 0.304 4.644 4.340 0.000 0.000 0.232 57 Q C 1.004 177.045 176.000 0.068 0.000 0.965 57 Q CA 0.141 55.992 55.803 0.081 0.000 0.908 57 Q CB 0.770 29.548 28.738 0.066 0.000 1.209 57 Q HN 0.800 nan 8.270 nan 0.000 0.489 58 T N -3.009 111.611 114.554 0.110 0.000 3.118 58 T HA -0.085 4.265 4.350 0.000 0.000 0.260 58 T C 0.725 175.534 174.700 0.182 0.000 1.139 58 T CA 0.901 63.109 62.100 0.181 0.000 1.085 58 T CB -0.109 68.845 68.868 0.142 0.000 0.934 58 T HN 0.674 nan 8.240 nan 0.000 0.518 59 D N 0.471 120.893 120.400 0.036 0.000 2.349 59 D HA 0.234 4.874 4.640 0.000 0.000 0.214 59 D C 1.638 177.775 176.300 -0.270 0.000 1.063 59 D CA 0.436 54.430 54.000 -0.009 0.000 0.847 59 D CB -0.586 40.208 40.800 -0.010 0.000 0.933 59 D HN 0.518 nan 8.370 nan 0.000 0.513 60 G N 0.097 108.486 108.800 -0.685 0.000 2.175 60 G HA2 -0.282 3.678 3.960 0.000 0.000 0.244 60 G HA3 -0.282 3.678 3.960 0.000 0.000 0.244 60 G C 0.027 174.593 174.900 -0.556 0.000 0.982 60 G CA -0.086 44.210 45.100 -1.339 0.000 0.641 60 G HN 0.503 nan 8.290 nan 0.000 0.527 61 N N 0.124 118.644 118.700 -0.300 0.000 2.455 61 N HA 0.565 5.305 4.740 0.000 0.000 0.280 61 N C -0.404 175.042 175.510 -0.107 0.000 1.055 61 N CA -0.536 52.403 53.050 -0.187 0.000 0.961 61 N CB 1.262 39.662 38.487 -0.145 0.000 1.121 61 N HN 0.295 nan 8.380 nan 0.000 0.476 62 L N 4.861 126.040 121.223 -0.074 0.000 2.264 62 L HA 0.473 4.813 4.340 0.000 0.000 0.287 62 L C -1.271 175.623 176.870 0.040 0.000 1.039 62 L CA -0.504 54.367 54.840 0.052 0.000 0.829 62 L CB 0.715 42.873 42.059 0.165 0.000 1.211 62 L HN 0.217 nan 8.230 nan 0.000 0.427 63 V N 5.195 125.097 119.914 -0.019 0.000 2.555 63 V HA 0.477 4.597 4.120 0.000 0.000 0.302 63 V C -0.195 175.767 176.094 -0.221 0.000 1.038 63 V CA -0.887 61.285 62.300 -0.214 0.000 0.887 63 V CB 1.845 33.322 31.823 -0.577 0.000 0.991 63 V HN 0.369 nan 8.190 nan 0.000 0.434 64 V N 5.077 124.902 119.914 -0.147 0.000 2.348 64 V HA 0.392 4.512 4.120 0.000 0.000 0.270 64 V C -0.731 175.136 176.094 -0.379 0.000 1.037 64 V CA -0.352 61.859 62.300 -0.149 0.000 0.872 64 V CB 0.364 32.215 31.823 0.045 0.000 1.002 64 V HN 0.709 nan 8.190 nan 0.000 0.464 65 Y N 4.039 124.071 120.300 -0.448 0.000 2.457 65 Y HA 0.485 5.035 4.550 0.000 0.000 0.333 65 Y C 0.685 176.367 175.900 -0.363 0.000 1.119 65 Y CA -0.952 56.835 58.100 -0.522 0.000 1.143 65 Y CB 1.397 39.233 38.460 -1.039 0.000 1.230 65 Y HN 0.728 nan 8.280 nan 0.000 0.469 66 N N 1.273 120.007 118.700 0.057 0.000 2.478 66 N HA 0.328 5.068 4.740 0.000 0.000 0.275 66 N C -2.503 173.143 175.510 0.226 0.000 1.221 66 N CA -2.335 50.783 53.050 0.114 0.000 0.979 66 N CB 0.500 39.038 38.487 0.084 0.000 1.202 66 N HN 0.148 nan 8.380 nan 0.000 0.564 67 P HA -0.052 nan 4.420 nan 0.000 0.218 67 P C 0.454 177.855 177.300 0.169 0.000 1.146 67 P CA 1.447 64.677 63.100 0.216 0.000 0.813 67 P CB 0.043 31.820 31.700 0.129 0.000 0.778 68 S N -1.373 114.406 115.700 0.132 0.000 2.593 68 S HA 0.056 4.526 4.470 0.000 0.000 0.217 68 S C 0.435 175.093 174.600 0.097 0.000 0.966 68 S CA -0.064 58.193 58.200 0.094 0.000 0.914 68 S CB -0.791 62.451 63.200 0.070 0.000 0.776 68 S HN 0.171 nan 8.310 nan 0.000 0.523 69 N N 1.148 119.932 118.700 0.140 0.000 2.818 69 N HA -0.147 4.593 4.740 0.000 0.000 0.250 69 N C -0.267 175.348 175.510 0.174 0.000 1.108 69 N CA 0.732 53.826 53.050 0.073 0.000 0.745 69 N CB -0.954 37.513 38.487 -0.033 0.000 1.104 69 N HN 0.549 nan 8.380 nan 0.000 0.557 70 K N 1.809 122.328 120.400 0.198 0.000 2.211 70 K HA 0.292 4.612 4.320 0.000 0.000 0.275 70 K C -2.488 174.217 176.600 0.176 0.000 1.024 70 K CA -1.452 54.937 56.287 0.170 0.000 0.887 70 K CB 1.268 33.822 32.500 0.089 0.000 1.084 70 K HN -0.165 nan 8.250 nan 0.000 0.463 71 P HA 0.002 nan 4.420 nan 0.000 0.271 71 P C 0.249 177.488 177.300 -0.101 0.000 1.233 71 P CA -0.190 62.804 63.100 -0.176 0.000 0.764 71 P CB 0.609 32.177 31.700 -0.221 0.000 0.825 72 I N 1.345 121.858 120.570 -0.095 0.000 2.731 72 I HA 0.142 4.312 4.170 0.000 0.000 0.260 72 I C 0.748 176.911 176.117 0.077 0.000 1.138 72 I CA 0.946 62.243 61.300 -0.004 0.000 1.461 72 I CB -0.547 37.457 38.000 0.008 0.000 1.128 72 I HN 0.440 nan 8.210 nan 0.000 0.438 73 W N 0.394 121.590 121.300 -0.175 0.000 3.213 73 W HA 0.618 5.278 4.660 0.000 0.000 0.318 73 W C -1.668 174.752 176.519 -0.165 0.000 1.248 73 W CA -0.620 56.643 57.345 -0.136 0.000 1.187 73 W CB 1.369 30.767 29.460 -0.103 0.000 1.403 73 W HN -0.103 nan 8.180 nan 0.000 0.556 74 A N 1.810 123.959 122.820 -1.117 0.000 2.574 74 A HA 0.489 4.809 4.320 0.000 0.000 0.297 74 A C 0.262 176.910 177.584 -1.561 0.000 1.062 74 A CA 0.011 51.425 52.037 -1.040 0.000 0.686 74 A CB 1.304 19.975 19.000 -0.549 0.000 1.285 74 A HN 1.089 nan 8.150 nan 0.000 0.403 75 S N 1.189 116.274 115.700 -1.024 0.000 2.489 75 S HA -0.035 4.435 4.470 0.000 0.000 0.228 75 S C 0.545 174.922 174.600 -0.371 0.000 0.995 75 S CA 0.818 58.659 58.200 -0.598 0.000 0.934 75 S CB -0.415 62.688 63.200 -0.162 0.000 0.771 75 S HN 0.986 nan 8.310 nan 0.000 0.522 76 N N 1.511 119.995 118.700 -0.360 0.000 2.756 76 N HA -0.110 4.630 4.740 0.000 0.000 0.248 76 N C -0.011 175.399 175.510 -0.167 0.000 1.062 76 N CA 1.272 54.177 53.050 -0.241 0.000 0.696 76 N CB -1.966 36.385 38.487 -0.226 0.000 0.946 76 N HN 0.869 nan 8.380 nan 0.000 0.548 77 T N -3.714 110.740 114.554 -0.166 0.000 3.296 77 T HA 0.376 4.726 4.350 0.000 0.000 0.285 77 T C 1.001 175.612 174.700 -0.149 0.000 1.014 77 T CA 0.069 62.088 62.100 -0.135 0.000 0.920 77 T CB 0.572 69.361 68.868 -0.132 0.000 1.143 77 T HN 0.380 nan 8.240 nan 0.000 0.522 78 G N -0.242 108.476 108.800 -0.137 0.000 2.630 78 G HA2 0.514 4.474 3.960 0.000 0.000 0.236 78 G HA3 0.514 4.474 3.960 0.000 0.000 0.236 78 G C 0.434 175.293 174.900 -0.069 0.000 1.248 78 G CA 0.218 45.248 45.100 -0.117 0.000 0.844 78 G HN 0.905 nan 8.290 nan 0.000 0.588 79 G N -0.779 108.001 108.800 -0.034 0.000 2.601 79 G HA2 0.176 4.136 3.960 0.000 0.000 0.080 79 G HA3 0.176 4.136 3.960 0.000 0.000 0.080 79 G C -0.345 174.600 174.900 0.074 0.000 1.046 79 G CA -0.194 44.919 45.100 0.022 0.000 1.143 79 G HN 0.793 nan 8.290 nan 0.000 0.507 80 Q N 1.284 121.162 119.800 0.130 0.000 2.269 80 Q HA 0.068 4.408 4.340 0.000 0.000 0.300 80 Q C 0.074 176.206 176.000 0.220 0.000 1.070 80 Q CA -0.002 55.891 55.803 0.150 0.000 0.957 80 Q CB 0.087 28.910 28.738 0.142 0.000 1.131 80 Q HN 0.433 nan 8.270 nan 0.000 0.377 81 N N 2.107 120.894 118.700 0.145 0.000 2.513 81 N HA 0.290 5.030 4.740 0.000 0.000 0.268 81 N C -0.328 175.276 175.510 0.157 0.000 1.180 81 N CA 0.884 54.031 53.050 0.162 0.000 0.948 81 N CB 0.891 39.435 38.487 0.094 0.000 1.083 81 N HN 0.821 nan 8.380 nan 0.000 0.455 82 G N 2.226 111.150 108.800 0.207 0.000 2.356 82 G HA2 0.064 4.024 3.960 0.000 0.000 0.281 82 G HA3 0.064 4.024 3.960 0.000 0.000 0.281 82 G C -1.727 173.204 174.900 0.052 0.000 1.246 82 G CA -0.810 44.318 45.100 0.046 0.000 0.889 82 G HN 0.607 nan 8.290 nan 0.000 0.486 83 N N 0.058 118.682 118.700 -0.128 0.000 2.424 83 N HA 0.656 5.396 4.740 0.000 0.000 0.271 83 N C -1.559 173.842 175.510 -0.183 0.000 0.985 83 N CA -0.272 52.751 53.050 -0.044 0.000 0.921 83 N CB 1.522 39.989 38.487 -0.033 0.000 1.149 83 N HN 0.425 nan 8.380 nan 0.000 0.492 84 Y N -0.030 120.319 120.300 0.081 0.000 2.570 84 Y HA 0.640 5.190 4.550 0.000 0.000 0.345 84 Y C -0.085 175.861 175.900 0.076 0.000 1.014 84 Y CA -1.191 56.956 58.100 0.079 0.000 1.063 84 Y CB 1.491 39.989 38.460 0.064 0.000 1.272 84 Y HN 0.178 nan 8.280 nan 0.000 0.477 85 V N -1.390 118.656 119.914 0.221 0.000 2.789 85 V HA 0.651 4.771 4.120 0.000 0.000 0.311 85 V C -1.031 175.110 176.094 0.078 0.000 1.073 85 V CA -1.205 61.130 62.300 0.058 0.000 0.921 85 V CB 1.316 33.097 31.823 -0.069 0.000 1.009 85 V HN 0.938 nan 8.190 nan 0.000 0.426 86 C N 6.038 125.343 119.300 0.009 0.000 2.281 86 C HA 0.778 5.238 4.460 0.000 0.000 0.323 86 C C -0.246 174.726 174.990 -0.029 0.000 1.270 86 C CA -0.347 58.678 59.018 0.011 0.000 1.559 86 C CB -1.223 26.547 27.740 0.049 0.000 2.239 86 C HN 0.844 nan 8.230 nan 0.000 0.488 87 I N 6.519 127.070 120.570 -0.031 0.000 2.404 87 I HA 0.332 4.502 4.170 0.000 0.000 0.293 87 I C -0.421 175.627 176.117 -0.115 0.000 0.992 87 I CA -0.688 60.587 61.300 -0.042 0.000 1.149 87 I CB 1.718 39.736 38.000 0.030 0.000 1.315 87 I HN 0.428 nan 8.210 nan 0.000 0.446 88 L N 7.279 128.450 121.223 -0.087 0.000 2.288 88 L HA 0.355 4.695 4.340 0.000 0.000 0.283 88 L C 0.053 176.872 176.870 -0.084 0.000 1.072 88 L CA 0.178 54.953 54.840 -0.108 0.000 0.862 88 L CB 0.171 42.242 42.059 0.020 0.000 1.245 88 L HN 0.565 nan 8.230 nan 0.000 0.432 89 Q N 2.979 122.689 119.800 -0.150 0.000 2.471 89 Q HA 0.114 4.454 4.340 0.000 0.000 0.223 89 Q C 0.839 176.665 176.000 -0.290 0.000 1.045 89 Q CA 0.008 55.688 55.803 -0.203 0.000 0.956 89 Q CB 0.862 29.518 28.738 -0.137 0.000 1.249 89 Q HN 0.645 nan 8.270 nan 0.000 0.549 90 K N 0.360 120.488 120.400 -0.454 0.000 2.362 90 K HA -0.135 4.185 4.320 0.000 0.000 0.200 90 K C 0.436 177.051 176.600 0.024 0.000 1.046 90 K CA 1.563 57.584 56.287 -0.443 0.000 0.952 90 K CB 0.088 32.342 32.500 -0.409 0.000 0.753 90 K HN 0.567 nan 8.250 nan 0.000 0.466 91 D N 0.688 121.056 120.400 -0.054 0.000 2.340 91 D HA -0.079 4.561 4.640 0.000 0.000 0.220 91 D C 0.824 177.029 176.300 -0.158 0.000 1.039 91 D CA -0.111 53.866 54.000 -0.038 0.000 0.866 91 D CB 0.111 40.877 40.800 -0.058 0.000 0.913 91 D HN 0.297 nan 8.370 nan 0.000 0.523 92 R N -1.024 119.297 120.500 -0.300 0.000 3.763 92 R HA -0.161 4.179 4.340 0.000 0.000 0.449 92 R C -0.811 175.220 176.300 -0.448 0.000 1.030 92 R CA 0.359 56.044 56.100 -0.692 0.000 1.126 92 R CB -2.151 27.562 30.300 -0.977 0.000 1.786 92 R HN 0.261 nan 8.270 nan 0.000 0.522 93 N N 0.153 118.666 118.700 -0.311 0.000 2.473 93 N HA 0.345 5.085 4.740 0.000 0.000 0.291 93 N C -0.784 174.521 175.510 -0.342 0.000 1.083 93 N CA -0.230 52.636 53.050 -0.306 0.000 0.951 93 N CB 1.656 40.008 38.487 -0.224 0.000 1.164 93 N HN 0.050 nan 8.380 nan 0.000 0.480 94 V N 3.385 123.024 119.914 -0.459 0.000 2.328 94 V HA 0.404 4.524 4.120 0.000 0.000 0.278 94 V C -0.264 175.575 176.094 -0.424 0.000 1.021 94 V CA -0.590 61.389 62.300 -0.535 0.000 0.838 94 V CB 1.011 32.271 31.823 -0.938 0.000 0.999 94 V HN 0.369 nan 8.190 nan 0.000 0.447 95 V N 6.104 125.835 119.914 -0.305 0.000 2.823 95 V HA 0.559 4.679 4.120 0.000 0.000 0.312 95 V C -0.269 175.660 176.094 -0.275 0.000 1.072 95 V CA -0.735 61.363 62.300 -0.337 0.000 0.937 95 V CB 2.469 34.015 31.823 -0.462 0.000 1.013 95 V HN 0.631 nan 8.190 nan 0.000 0.430 96 I N 3.372 123.764 120.570 -0.297 0.000 2.336 96 I HA 0.483 4.653 4.170 0.000 0.000 0.292 96 I C -1.143 174.860 176.117 -0.191 0.000 0.991 96 I CA -0.309 60.911 61.300 -0.133 0.000 1.227 96 I CB 1.119 39.077 38.000 -0.069 0.000 1.366 96 I HN 0.535 nan 8.210 nan 0.000 0.466 97 Y N 3.722 124.064 120.300 0.069 0.000 2.485 97 Y HA 0.839 5.389 4.550 0.000 0.000 0.345 97 Y C 0.563 176.539 175.900 0.128 0.000 0.998 97 Y CA -0.662 57.481 58.100 0.071 0.000 1.059 97 Y CB 2.429 40.897 38.460 0.012 0.000 1.234 97 Y HN 0.643 nan 8.280 nan 0.000 0.461 98 G N 0.101 109.031 108.800 0.217 0.000 2.340 98 G HA2 0.373 4.333 3.960 0.000 0.000 0.300 98 G HA3 0.373 4.333 3.960 0.000 0.000 0.300 98 G C -0.797 174.014 174.900 -0.149 0.000 1.488 98 G CA -0.583 44.437 45.100 -0.134 0.000 0.878 98 G HN 0.694 nan 8.290 nan 0.000 0.618 99 T N -1.354 113.017 114.554 -0.306 0.000 2.833 99 T HA 0.566 4.916 4.350 0.000 0.000 0.312 99 T C 0.315 174.899 174.700 -0.195 0.000 1.085 99 T CA 0.186 62.002 62.100 -0.474 0.000 0.955 99 T CB 0.644 69.277 68.868 -0.391 0.000 1.353 99 T HN 0.830 nan 8.240 nan 0.000 0.544 100 D N 0.038 120.346 120.400 -0.154 0.000 2.389 100 D HA 0.144 4.784 4.640 0.000 0.000 0.247 100 D C 0.509 176.803 176.300 -0.010 0.000 1.128 100 D CA -0.710 53.257 54.000 -0.054 0.000 0.884 100 D CB 1.135 41.903 40.800 -0.053 0.000 1.194 100 D HN 0.333 nan 8.370 nan 0.000 0.441 101 R N 1.380 121.912 120.500 0.053 0.000 2.195 101 R HA 0.151 4.491 4.340 0.000 0.000 0.197 101 R C -0.026 176.397 176.300 0.205 0.000 0.990 101 R CA 0.060 56.218 56.100 0.097 0.000 1.048 101 R CB 0.033 30.387 30.300 0.090 0.000 0.997 101 R HN 0.719 nan 8.270 nan 0.000 0.502 102 W N -0.714 120.572 121.300 -0.023 0.000 3.066 102 W HA 0.576 5.236 4.660 0.000 0.000 0.330 102 W C -2.055 174.459 176.519 -0.008 0.000 1.253 102 W CA -0.675 56.663 57.345 -0.013 0.000 1.187 102 W CB 1.349 30.803 29.460 -0.011 0.000 1.434 102 W HN -0.005 nan 8.180 nan 0.000 0.572 103 A N 1.263 123.459 122.820 -1.041 0.000 2.577 103 A HA 0.445 4.765 4.320 0.000 0.000 0.297 103 A C 0.300 177.105 177.584 -1.297 0.000 1.060 103 A CA 0.014 51.466 52.037 -0.975 0.000 0.697 103 A CB 0.894 19.653 19.000 -0.402 0.000 1.281 103 A HN 1.056 nan 8.150 nan 0.000 0.402 104 T N -0.918 113.048 114.554 -0.981 0.000 2.962 104 T HA 0.303 4.653 4.350 0.000 0.000 0.270 104 T C 1.546 176.072 174.700 -0.289 0.000 1.088 104 T CA 1.316 63.084 62.100 -0.552 0.000 1.127 104 T CB -0.367 68.361 68.868 -0.233 0.000 0.883 104 T HN 2.696 nan 8.240 nan 0.000 0.493 105 G N 1.744 110.420 108.800 -0.206 0.000 2.246 105 G HA2 -0.246 3.714 3.960 0.000 0.000 0.273 105 G HA3 -0.246 3.714 3.960 0.000 0.000 0.273 105 G C 0.454 175.314 174.900 -0.066 0.000 1.055 105 G CA 0.496 45.575 45.100 -0.034 0.000 0.851 105 G HN 1.074 nan 8.290 nan 0.000 0.500 106 T N -2.109 112.421 114.554 -0.039 0.000 3.248 106 T HA 0.450 4.800 4.350 0.000 0.000 0.271 106 T C 0.713 175.370 174.700 -0.072 0.000 1.005 106 T CA 0.275 62.324 62.100 -0.084 0.000 0.902 106 T CB -0.256 68.583 68.868 -0.048 0.000 1.102 106 T HN 0.967 nan 8.240 nan 0.000 0.548 107 H N -0.353 118.673 119.070 -0.073 0.000 2.615 107 H HA 0.662 5.218 4.556 0.000 0.000 0.363 107 H C 0.154 175.450 175.328 -0.053 0.000 1.148 107 H CA -0.612 55.397 56.048 -0.065 0.000 1.401 107 H CB 0.721 30.439 29.762 -0.074 0.000 1.461 107 H HN 0.125 nan 8.280 nan 0.000 0.588 108 T N 0.993 115.552 114.554 0.009 0.000 2.906 108 T HA 0.643 4.993 4.350 0.000 0.000 0.295 108 T C -0.070 174.635 174.700 0.009 0.000 1.075 108 T CA -0.166 61.914 62.100 -0.034 0.000 1.005 108 T CB 1.290 70.137 68.868 -0.035 0.000 1.136 108 T HN 1.028 nan 8.240 nan 0.000 0.498 109 G N 0.000 108.797 108.800 -0.005 0.000 5.446 109 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 109 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 109 G CA 0.000 45.102 45.100 0.003 0.000 0.502 109 G HN 0.000 nan 8.290 nan 0.000 0.925