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 2h64_1_C DATA FIRST_RESID 6 DATA SEQUENCE AETREcIYYN ANWELERTNQ SGLERcEGEQ DKRLHcYASW RNSSGTIELV DATA SEQUENCE KKGcWLDDFN cYDRQEcVAT EENPQVYFcc cEGNFcNERF THLP 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.580 177.584 -0.007 0.000 1.274 6 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 6 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 7 E N 0.371 120.564 120.200 -0.012 0.000 2.166 7 E HA 0.609 4.960 4.350 0.001 0.000 0.275 7 E C -0.158 176.432 176.600 -0.017 0.000 0.941 7 E CA -0.034 56.356 56.400 -0.016 0.000 0.784 7 E CB 1.276 30.960 29.700 -0.026 0.000 1.115 7 E HN 0.836 nan 8.360 nan 0.000 0.399 8 T N 1.704 116.249 114.554 -0.015 0.000 2.937 8 T HA 0.673 5.023 4.350 0.001 0.000 0.283 8 T C -0.132 174.550 174.700 -0.030 0.000 1.012 8 T CA -1.017 61.073 62.100 -0.017 0.000 0.997 8 T CB 1.659 70.522 68.868 -0.008 0.000 1.136 8 T HN 0.285 nan 8.240 nan 0.000 0.551 9 R N 0.301 120.777 120.500 -0.040 0.000 2.604 9 R HA 0.393 4.734 4.340 0.001 0.000 0.261 9 R C -1.580 174.650 176.300 -0.116 0.000 1.080 9 R CA -0.487 55.571 56.100 -0.071 0.000 0.917 9 R CB 2.370 32.639 30.300 -0.052 0.000 1.252 9 R HN 0.925 nan 8.270 nan 0.000 0.456 10 E N 1.367 121.418 120.200 -0.247 0.000 2.292 10 E HA 0.550 4.901 4.350 0.001 0.000 0.272 10 E C -0.918 175.306 176.600 -0.627 0.000 0.881 10 E CA -0.687 55.458 56.400 -0.425 0.000 0.754 10 E CB 2.450 31.803 29.700 -0.579 0.000 1.201 10 E HN 0.479 nan 8.360 nan 0.000 0.425 11 c N 1.774 120.142 118.600 -0.386 0.000 3.154 11 c HA 0.517 5.087 4.570 0.001 0.000 0.312 11 c C -0.504 173.578 174.090 -0.014 0.000 1.349 11 c CA -0.860 55.339 56.329 -0.217 0.000 1.518 11 c CB 1.075 43.583 42.510 -0.003 0.000 1.934 11 c HN 0.645 nan 8.230 nan 0.000 0.462 12 I N 1.990 122.628 120.570 0.114 0.000 2.441 12 I HA 0.209 4.379 4.170 0.001 0.000 0.287 12 I C -0.317 175.907 176.117 0.179 0.000 1.049 12 I CA 0.088 61.512 61.300 0.206 0.000 1.381 12 I CB -0.028 38.081 38.000 0.180 0.000 1.409 12 I HN 0.682 nan 8.210 nan 0.000 0.523 13 Y N 7.861 128.224 120.300 0.105 0.000 2.360 13 Y HA 0.508 5.058 4.550 0.000 0.000 0.337 13 Y C -1.312 174.685 175.900 0.162 0.000 1.039 13 Y CA -0.642 57.519 58.100 0.101 0.000 1.109 13 Y CB 1.350 39.861 38.460 0.084 0.000 1.201 13 Y HN 0.492 nan 8.280 nan 0.000 0.458 14 Y N 5.225 125.064 120.300 -0.768 0.000 2.521 14 Y HA 0.352 4.902 4.550 -0.001 0.000 0.332 14 Y C -1.760 173.790 175.900 -0.583 0.000 1.121 14 Y CA -1.196 56.608 58.100 -0.494 0.000 1.037 14 Y CB 1.680 40.009 38.460 -0.218 0.000 1.330 14 Y HN 0.769 nan 8.280 nan 0.000 0.452 15 N N 3.964 122.063 118.700 -1.001 0.000 2.558 15 N HA 0.490 5.230 4.740 0.001 0.000 0.285 15 N C -0.125 175.115 175.510 -0.450 0.000 1.112 15 N CA 0.360 53.121 53.050 -0.482 0.000 0.857 15 N CB 1.603 40.008 38.487 -0.137 0.000 1.376 15 N HN 0.835 nan 8.380 nan 0.000 0.526 16 A N 3.185 125.904 122.820 -0.168 0.000 1.972 16 A HA -0.146 4.175 4.320 0.001 0.000 0.219 16 A C 1.270 178.966 177.584 0.187 0.000 1.169 16 A CA 1.329 53.415 52.037 0.081 0.000 0.635 16 A CB -0.348 18.797 19.000 0.241 0.000 0.810 16 A HN 0.733 nan 8.150 nan 0.000 0.446 17 N N 0.395 119.179 118.700 0.140 0.000 2.920 17 N HA 0.081 4.822 4.740 0.001 0.000 0.310 17 N C 0.797 176.370 175.510 0.105 0.000 1.384 17 N CA -0.280 52.833 53.050 0.104 0.000 1.083 17 N CB -0.105 38.422 38.487 0.066 0.000 1.389 17 N HN 0.631 nan 8.380 nan 0.000 0.521 18 W N 0.029 121.302 121.300 -0.045 0.000 2.595 18 W HA 0.103 4.762 4.660 -0.001 0.000 0.257 18 W C 0.624 177.146 176.519 0.005 0.000 1.267 18 W CA 0.126 57.460 57.345 -0.017 0.000 1.300 18 W CB -0.337 29.097 29.460 -0.043 0.000 1.120 18 W HN 0.161 nan 8.180 nan 0.000 0.618 19 E N 1.732 121.478 120.200 -0.757 0.000 1.996 19 E HA -0.158 4.193 4.350 0.001 0.000 0.197 19 E C 2.452 178.859 176.600 -0.322 0.000 1.002 19 E CA 1.564 57.521 56.400 -0.738 0.000 0.840 19 E CB -1.012 28.325 29.700 -0.606 0.000 0.786 19 E HN 0.316 nan 8.360 nan 0.000 0.469 20 L N 1.074 122.178 121.223 -0.198 0.000 2.079 20 L HA -0.192 4.148 4.340 0.001 0.000 0.210 20 L C 2.269 179.105 176.870 -0.057 0.000 1.081 20 L CA 1.351 56.129 54.840 -0.104 0.000 0.752 20 L CB -0.577 41.444 42.059 -0.065 0.000 0.896 20 L HN 0.160 nan 8.230 nan 0.000 0.433 21 E N 0.270 120.454 120.200 -0.027 0.000 2.418 21 E HA -0.071 4.280 4.350 0.001 0.000 0.197 21 E C -0.004 176.615 176.600 0.033 0.000 1.026 21 E CA -0.121 56.295 56.400 0.026 0.000 0.862 21 E CB 0.032 29.778 29.700 0.077 0.000 0.799 21 E HN 0.314 nan 8.360 nan 0.000 0.518 22 R N 1.096 121.593 120.500 -0.004 0.000 3.205 22 R HA -0.146 4.195 4.340 0.001 0.000 0.249 22 R C -0.380 175.978 176.300 0.097 0.000 0.937 22 R CA 0.865 56.973 56.100 0.014 0.000 0.641 22 R CB -2.379 27.921 30.300 0.001 0.000 1.114 22 R HN 0.329 nan 8.270 nan 0.000 0.451 23 T N -3.550 111.119 114.554 0.193 0.000 2.804 23 T HA 0.439 4.790 4.350 0.001 0.000 0.290 23 T C 0.086 175.016 174.700 0.383 0.000 1.099 23 T CA -1.209 61.032 62.100 0.236 0.000 1.011 23 T CB 1.532 70.546 68.868 0.244 0.000 1.291 23 T HN 0.117 nan 8.240 nan 0.000 0.523 24 N N 0.807 119.666 118.700 0.264 0.000 2.399 24 N HA 0.103 4.844 4.740 0.001 0.000 0.250 24 N C 0.781 176.358 175.510 0.112 0.000 1.272 24 N CA -0.239 52.917 53.050 0.175 0.000 0.928 24 N CB 1.060 39.596 38.487 0.082 0.000 1.158 24 N HN 0.837 nan 8.380 nan 0.000 0.463 25 Q N -0.205 119.390 119.800 -0.342 0.000 2.376 25 Q HA 0.064 4.405 4.340 0.001 0.000 0.206 25 Q C -0.125 175.645 176.000 -0.383 0.000 0.921 25 Q CA 0.402 55.820 55.803 -0.642 0.000 0.911 25 Q CB 0.435 28.417 28.738 -1.260 0.000 1.032 25 Q HN 0.545 nan 8.270 nan 0.000 0.510 26 S N -2.098 113.545 115.700 -0.096 0.000 2.596 26 S HA 0.794 5.265 4.470 0.001 0.000 0.270 26 S C -0.710 173.999 174.600 0.182 0.000 1.155 26 S CA -0.134 58.130 58.200 0.106 0.000 0.827 26 S CB 1.722 64.985 63.200 0.105 0.000 1.130 26 S HN 0.489 nan 8.310 nan 0.000 0.467 27 G N 1.051 109.996 108.800 0.241 0.000 2.398 27 G HA2 0.289 4.250 3.960 0.001 0.000 0.251 27 G HA3 0.289 4.250 3.960 0.001 0.000 0.251 27 G C -2.303 172.738 174.900 0.235 0.000 1.277 27 G CA -0.473 44.741 45.100 0.189 0.000 0.927 27 G HN 0.873 nan 8.290 nan 0.000 0.477 28 L N 0.018 121.346 121.223 0.175 0.000 2.309 28 L HA 0.855 5.196 4.340 0.001 0.000 0.261 28 L C -0.481 176.449 176.870 0.099 0.000 1.021 28 L CA -0.832 54.121 54.840 0.188 0.000 0.823 28 L CB 2.466 44.653 42.059 0.213 0.000 1.366 28 L HN 0.812 nan 8.230 nan 0.000 0.423 29 E N 1.042 121.291 120.200 0.082 0.000 2.290 29 E HA 0.375 4.725 4.350 0.001 0.000 0.274 29 E C -1.395 175.207 176.600 0.003 0.000 0.889 29 E CA -0.767 55.654 56.400 0.035 0.000 0.760 29 E CB 1.940 31.703 29.700 0.105 0.000 1.206 29 E HN 0.467 nan 8.360 nan 0.000 0.419 30 R N 3.063 123.561 120.500 -0.004 0.000 2.207 30 R HA 0.354 4.694 4.340 0.001 0.000 0.334 30 R C -0.515 175.787 176.300 0.004 0.000 1.013 30 R CA -0.577 55.515 56.100 -0.013 0.000 0.858 30 R CB 0.606 30.902 30.300 -0.006 0.000 1.094 30 R HN 0.517 nan 8.270 nan 0.000 0.457 31 c N 2.320 120.922 118.600 0.004 0.000 2.604 31 c HA 0.180 4.751 4.570 0.001 0.000 0.396 31 c C 0.472 174.570 174.090 0.013 0.000 1.282 31 c CA -0.522 55.823 56.329 0.027 0.000 2.292 31 c CB -0.009 42.523 42.510 0.037 0.000 2.633 31 c HN 0.684 nan 8.230 nan 0.000 0.620 32 E N 0.374 120.585 120.200 0.019 0.000 2.244 32 E HA 0.540 4.890 4.350 0.001 0.000 0.260 32 E C -0.165 176.440 176.600 0.009 0.000 0.884 32 E CA -0.041 56.365 56.400 0.009 0.000 0.777 32 E CB 1.932 31.636 29.700 0.008 0.000 1.197 32 E HN 0.896 nan 8.360 nan 0.000 0.416 33 G N 2.445 111.247 108.800 0.003 0.000 2.533 33 G HA2 0.377 4.337 3.960 0.001 0.000 0.304 33 G HA3 0.377 4.337 3.960 0.001 0.000 0.304 33 G C -0.400 174.502 174.900 0.003 0.000 1.263 33 G CA -0.557 44.545 45.100 0.004 0.000 0.964 33 G HN 0.379 nan 8.290 nan 0.000 0.479 34 E N 0.301 120.505 120.200 0.007 0.000 2.421 34 E HA 0.098 4.449 4.350 0.001 0.000 0.253 34 E C 0.016 176.620 176.600 0.007 0.000 1.277 34 E CA -0.446 55.958 56.400 0.006 0.000 0.968 34 E CB 0.452 30.157 29.700 0.009 0.000 1.040 34 E HN 0.299 nan 8.360 nan 0.000 0.512 35 Q N 1.778 121.581 119.800 0.006 0.000 2.283 35 Q HA -0.109 4.232 4.340 0.001 0.000 0.301 35 Q C -0.350 175.655 176.000 0.008 0.000 1.063 35 Q CA 0.754 56.560 55.803 0.005 0.000 0.952 35 Q CB 0.037 28.778 28.738 0.006 0.000 1.166 35 Q HN 0.514 nan 8.270 nan 0.000 0.381 36 D N 1.188 121.590 120.400 0.002 0.000 2.955 36 D HA -0.198 4.442 4.640 0.001 0.000 0.226 36 D C -0.591 175.712 176.300 0.005 0.000 1.178 36 D CA 1.246 55.245 54.000 -0.000 0.000 0.808 36 D CB -0.447 40.355 40.800 0.003 0.000 1.099 36 D HN 0.455 nan 8.370 nan 0.000 0.421 37 K N 0.584 120.990 120.400 0.010 0.000 2.235 37 K HA 0.366 4.687 4.320 0.001 0.000 0.266 37 K C 0.682 177.285 176.600 0.005 0.000 0.980 37 K CA -0.627 55.678 56.287 0.030 0.000 0.849 37 K CB 1.746 34.273 32.500 0.045 0.000 1.098 37 K HN -0.018 nan 8.250 nan 0.000 0.445 38 R N 2.013 122.518 120.500 0.008 0.000 2.784 38 R HA 0.199 4.540 4.340 0.001 0.000 0.266 38 R C -0.133 176.049 176.300 -0.196 0.000 1.044 38 R CA 0.106 56.149 56.100 -0.095 0.000 1.151 38 R CB 0.240 30.498 30.300 -0.069 0.000 1.037 38 R HN 0.371 nan 8.270 nan 0.000 0.478 39 L N 1.637 122.649 121.223 -0.352 0.000 2.386 39 L HA 0.456 4.797 4.340 0.001 0.000 0.271 39 L C -0.579 176.031 176.870 -0.433 0.000 0.993 39 L CA -0.737 53.936 54.840 -0.278 0.000 0.819 39 L CB 1.933 43.935 42.059 -0.095 0.000 1.294 39 L HN 0.692 nan 8.230 nan 0.000 0.414 40 H N -0.069 119.130 119.070 0.216 0.000 2.906 40 H HA 0.678 5.234 4.556 0.001 0.000 0.337 40 H C -1.024 174.456 175.328 0.254 0.000 1.257 40 H CA -0.575 55.611 56.048 0.231 0.000 1.192 40 H CB 1.743 31.687 29.762 0.303 0.000 1.912 40 H HN 0.482 nan 8.280 nan 0.000 0.573 41 c N 0.848 119.661 118.600 0.355 0.000 2.779 41 c HA 0.655 5.226 4.570 0.001 0.000 0.314 41 c C -1.245 172.990 174.090 0.241 0.000 1.231 41 c CA -0.767 55.725 56.329 0.271 0.000 1.652 41 c CB 0.621 43.201 42.510 0.117 0.000 2.198 41 c HN 0.831 nan 8.230 nan 0.000 0.483 42 Y N -0.381 119.942 120.300 0.039 0.000 2.655 42 Y HA 0.890 5.441 4.550 0.002 0.000 0.336 42 Y C -0.712 175.124 175.900 -0.106 0.000 1.154 42 Y CA -1.097 56.889 58.100 -0.190 0.000 1.055 42 Y CB 0.981 39.285 38.460 -0.259 0.000 1.295 42 Y HN 0.965 nan 8.280 nan 0.000 0.465 43 A N 1.377 124.000 122.820 -0.328 0.000 2.549 43 A HA 0.859 5.179 4.320 0.001 0.000 0.297 43 A C -1.338 176.223 177.584 -0.038 0.000 1.061 43 A CA -0.225 51.642 52.037 -0.283 0.000 0.690 43 A CB 1.349 20.201 19.000 -0.246 0.000 1.287 43 A HN 1.623 nan 8.150 nan 0.000 0.402 44 S N -0.135 115.612 115.700 0.079 0.000 2.536 44 S HA 0.870 5.341 4.470 0.001 0.000 0.271 44 S C -0.927 173.781 174.600 0.179 0.000 1.134 44 S CA -0.497 57.759 58.200 0.094 0.000 0.897 44 S CB 0.757 64.112 63.200 0.258 0.000 1.094 44 S HN 2.000 nan 8.310 nan 0.000 0.473 45 W N 0.435 121.680 121.300 -0.092 0.000 2.988 45 W HA 0.795 5.456 4.660 0.002 0.000 0.355 45 W C -1.493 175.062 176.519 0.060 0.000 1.233 45 W CA -1.109 56.194 57.345 -0.070 0.000 1.176 45 W CB 0.832 30.164 29.460 -0.212 0.000 1.477 45 W HN 0.718 nan 8.180 nan 0.000 0.582 46 R N 1.112 121.757 120.500 0.242 0.000 2.778 46 R HA 0.353 4.693 4.340 0.001 0.000 0.277 46 R C -1.255 175.167 176.300 0.202 0.000 0.977 46 R CA -1.094 55.113 56.100 0.179 0.000 0.950 46 R CB 2.109 32.491 30.300 0.137 0.000 1.165 46 R HN 0.697 nan 8.270 nan 0.000 0.474 47 N N 0.506 119.293 118.700 0.145 0.000 2.800 47 N HA 0.010 4.750 4.740 0.001 0.000 0.240 47 N C -0.766 174.800 175.510 0.093 0.000 1.096 47 N CA 0.014 53.110 53.050 0.076 0.000 0.877 47 N CB 0.979 39.431 38.487 -0.058 0.000 1.138 47 N HN 0.343 nan 8.380 nan 0.000 0.509 48 S N 2.550 118.298 115.700 0.081 0.000 4.117 48 S HA 0.010 4.481 4.470 0.001 0.000 0.191 48 S C -0.246 174.387 174.600 0.054 0.000 1.308 48 S CA -0.096 58.144 58.200 0.066 0.000 0.906 48 S CB -0.954 62.282 63.200 0.060 0.000 1.565 48 S HN 0.608 nan 8.310 nan 0.000 0.439 49 S N 1.699 117.435 115.700 0.059 0.000 3.312 49 S HA -0.115 4.355 4.470 0.001 0.000 0.423 49 S C 1.266 175.890 174.600 0.039 0.000 0.840 49 S CA 0.703 58.934 58.200 0.051 0.000 1.357 49 S CB -1.630 61.596 63.200 0.044 0.000 0.969 49 S HN 1.644 nan 8.310 nan 0.000 0.641 50 G N 1.051 109.873 108.800 0.037 0.000 3.586 50 G HA2 -0.303 3.658 3.960 0.001 0.000 0.212 50 G HA3 -0.303 3.658 3.960 0.001 0.000 0.212 50 G C 0.356 175.263 174.900 0.011 0.000 1.411 50 G CA 0.533 45.646 45.100 0.022 0.000 0.898 50 G HN 1.486 nan 8.290 nan 0.000 0.575 51 T N 1.888 116.452 114.554 0.017 0.000 2.884 51 T HA 0.559 4.910 4.350 0.001 0.000 0.298 51 T C 0.385 175.101 174.700 0.027 0.000 0.998 51 T CA -0.199 61.908 62.100 0.013 0.000 1.124 51 T CB 0.108 68.987 68.868 0.019 0.000 0.931 51 T HN 0.438 nan 8.240 nan 0.000 0.531 52 I N 4.784 125.362 120.570 0.013 0.000 2.336 52 I HA 0.305 4.476 4.170 0.001 0.000 0.292 52 I C 0.220 176.379 176.117 0.070 0.000 0.991 52 I CA -0.622 60.706 61.300 0.047 0.000 1.227 52 I CB 1.508 39.492 38.000 -0.026 0.000 1.366 52 I HN 0.659 nan 8.210 nan 0.000 0.466 53 E N 6.881 127.162 120.200 0.135 0.000 2.081 53 E HA 0.335 4.685 4.350 0.001 0.000 0.276 53 E C -0.656 176.056 176.600 0.186 0.000 0.950 53 E CA -0.544 55.938 56.400 0.136 0.000 0.776 53 E CB 1.853 31.635 29.700 0.136 0.000 1.094 53 E HN 0.477 nan 8.360 nan 0.000 0.402 54 L N 4.283 125.577 121.223 0.118 0.000 2.410 54 L HA 0.017 4.358 4.340 0.001 0.000 0.273 54 L C 0.557 177.563 176.870 0.228 0.000 1.144 54 L CA -0.061 54.830 54.840 0.085 0.000 0.863 54 L CB 0.709 42.606 42.059 -0.271 0.000 1.140 54 L HN 0.518 nan 8.230 nan 0.000 0.463 55 V N 4.197 124.258 119.914 0.245 0.000 2.599 55 V HA 0.187 4.307 4.120 0.001 0.000 0.237 55 V C 0.473 176.744 176.094 0.296 0.000 1.081 55 V CA 0.729 63.186 62.300 0.262 0.000 1.107 55 V CB 0.006 31.945 31.823 0.194 0.000 0.808 55 V HN 0.710 nan 8.190 nan 0.000 0.486 56 K N -0.421 120.121 120.400 0.236 0.000 2.568 56 K HA 0.590 4.911 4.320 0.001 0.000 0.273 56 K C -1.518 175.014 176.600 -0.113 0.000 0.951 56 K CA -0.688 55.688 56.287 0.148 0.000 0.854 56 K CB 2.919 35.555 32.500 0.228 0.000 1.424 56 K HN 0.038 nan 8.250 nan 0.000 0.427 57 K N 0.256 120.475 120.400 -0.301 0.000 2.527 57 K HA 0.730 5.050 4.320 0.001 0.000 0.260 57 K C -0.818 175.506 176.600 -0.460 0.000 0.937 57 K CA -0.901 55.053 56.287 -0.555 0.000 0.826 57 K CB 2.404 34.777 32.500 -0.211 0.000 1.359 57 K HN 0.832 nan 8.250 nan 0.000 0.434 58 G N 0.450 108.998 108.800 -0.420 0.000 2.336 58 G HA2 0.169 4.129 3.960 0.001 0.000 0.286 58 G HA3 0.169 4.129 3.960 0.001 0.000 0.286 58 G C -1.192 173.940 174.900 0.387 0.000 1.269 58 G CA -0.794 44.406 45.100 0.166 0.000 0.873 58 G HN 0.631 nan 8.290 nan 0.000 0.494 59 c N 0.323 119.194 118.600 0.452 0.000 2.595 59 c HA 0.757 5.327 4.570 0.001 0.000 0.384 59 c C -0.177 174.283 174.090 0.617 0.000 1.289 59 c CA -0.011 56.572 56.329 0.424 0.000 2.372 59 c CB 0.474 43.135 42.510 0.253 0.000 2.593 59 c HN 0.512 nan 8.230 nan 0.000 0.639 60 W N 2.766 124.241 121.300 0.292 0.000 3.259 60 W HA 0.522 5.182 4.660 0.001 0.000 0.331 60 W C -1.691 174.974 176.519 0.243 0.000 1.144 60 W CA -0.772 56.716 57.345 0.239 0.000 1.227 60 W CB 0.932 30.569 29.460 0.295 0.000 1.371 60 W HN 0.562 nan 8.180 nan 0.000 0.491 61 L N 4.285 125.468 121.223 -0.067 0.000 2.436 61 L HA 0.084 4.425 4.340 0.001 0.000 0.265 61 L C 1.181 178.209 176.870 0.263 0.000 1.168 61 L CA -0.170 54.696 54.840 0.043 0.000 0.815 61 L CB 0.171 42.165 42.059 -0.107 0.000 1.109 61 L HN 0.350 nan 8.230 nan 0.000 0.462 62 D N 2.286 122.871 120.400 0.308 0.000 3.264 62 D HA -0.189 4.452 4.640 0.001 0.000 0.213 62 D C -0.782 175.757 176.300 0.399 0.000 1.112 62 D CA 1.075 55.368 54.000 0.488 0.000 0.777 62 D CB 0.278 41.261 40.800 0.305 0.000 1.156 62 D HN 0.457 nan 8.370 nan 0.000 0.556 63 D N 3.839 124.469 120.400 0.383 0.000 2.890 63 D HA -0.002 4.639 4.640 0.001 0.000 0.233 63 D C 0.559 176.579 176.300 -0.468 0.000 1.306 63 D CA -0.712 53.318 54.000 0.051 0.000 0.929 63 D CB 0.484 41.449 40.800 0.274 0.000 1.512 63 D HN 0.255 nan 8.370 nan 0.000 0.568 64 F N 4.423 123.933 119.950 -0.732 0.000 2.147 64 F HA -0.210 4.318 4.527 0.001 0.000 0.301 64 F C 1.235 176.644 175.800 -0.653 0.000 1.084 64 F CA 1.780 59.091 58.000 -1.147 0.000 1.268 64 F CB -0.048 38.677 39.000 -0.459 0.000 1.009 64 F HN 0.399 nan 8.300 nan 0.000 0.486 65 N N -1.230 117.353 118.700 -0.195 0.000 2.571 65 N HA -0.085 4.655 4.740 0.001 0.000 0.189 65 N C 0.915 176.302 175.510 -0.206 0.000 1.154 65 N CA 1.020 54.002 53.050 -0.113 0.000 0.907 65 N CB -0.245 38.268 38.487 0.043 0.000 0.977 65 N HN 0.292 nan 8.380 nan 0.000 0.449 66 c N -0.960 117.428 118.600 -0.352 0.000 3.228 66 c HA 0.246 4.817 4.570 0.001 0.000 0.290 66 c C 0.062 174.103 174.090 -0.083 0.000 1.301 66 c CA -1.060 55.079 56.329 -0.316 0.000 1.703 66 c CB -1.089 41.000 42.510 -0.701 0.000 2.141 66 c HN 0.259 nan 8.230 nan 0.000 0.656 67 Y N 3.032 123.212 120.300 -0.200 0.000 2.811 67 Y HA 0.068 4.618 4.550 0.001 0.000 0.334 67 Y C 1.051 176.906 175.900 -0.075 0.000 1.247 67 Y CA 0.571 58.620 58.100 -0.084 0.000 1.526 67 Y CB -0.296 38.020 38.460 -0.240 0.000 1.284 67 Y HN 0.415 nan 8.280 nan 0.000 0.586 68 D N 1.198 121.685 120.400 0.144 0.000 2.792 68 D HA -0.271 4.369 4.640 0.001 0.000 0.231 68 D C -0.247 176.084 176.300 0.052 0.000 1.160 68 D CA 0.765 54.804 54.000 0.064 0.000 0.697 68 D CB -0.775 40.041 40.800 0.025 0.000 1.070 68 D HN 0.568 nan 8.370 nan 0.000 0.426 69 R N 0.557 121.098 120.500 0.069 0.000 2.275 69 R HA 0.205 4.545 4.340 0.001 0.000 0.326 69 R C 1.281 177.614 176.300 0.055 0.000 0.973 69 R CA -0.604 55.522 56.100 0.043 0.000 0.854 69 R CB 1.247 31.558 30.300 0.019 0.000 1.156 69 R HN -0.073 nan 8.270 nan 0.000 0.487 70 Q N 0.922 120.748 119.800 0.043 0.000 2.311 70 Q HA 0.025 4.366 4.340 0.001 0.000 0.203 70 Q C -0.013 176.012 176.000 0.041 0.000 0.954 70 Q CA 1.200 57.029 55.803 0.045 0.000 0.885 70 Q CB 0.577 29.337 28.738 0.035 0.000 0.963 70 Q HN 0.495 nan 8.270 nan 0.000 0.471 71 E N -0.729 119.490 120.200 0.033 0.000 2.221 71 E HA 0.189 4.539 4.350 0.001 0.000 0.268 71 E C -0.995 175.624 176.600 0.031 0.000 0.933 71 E CA -0.607 55.812 56.400 0.031 0.000 0.809 71 E CB 2.148 31.862 29.700 0.023 0.000 1.190 71 E HN -0.068 nan 8.360 nan 0.000 0.406 72 c N 2.358 120.984 118.600 0.043 0.000 2.246 72 c HA 0.513 5.084 4.570 0.001 0.000 0.329 72 c C -0.449 173.702 174.090 0.103 0.000 1.221 72 c CA -0.232 56.123 56.329 0.044 0.000 1.697 72 c CB -1.005 41.544 42.510 0.066 0.000 2.312 72 c HN 0.307 nan 8.230 nan 0.000 0.509 73 V N 5.876 125.840 119.914 0.084 0.000 2.577 73 V HA 0.609 4.730 4.120 0.001 0.000 0.303 73 V C 0.311 176.508 176.094 0.172 0.000 1.042 73 V CA -0.543 61.849 62.300 0.153 0.000 0.872 73 V CB 1.596 33.476 31.823 0.095 0.000 0.998 73 V HN 0.992 nan 8.190 nan 0.000 0.423 74 A N 2.806 125.830 122.820 0.340 0.000 2.347 74 A HA 0.540 4.860 4.320 0.001 0.000 0.287 74 A C 1.145 178.915 177.584 0.309 0.000 1.199 74 A CA 0.354 52.576 52.037 0.309 0.000 0.851 74 A CB 0.329 19.608 19.000 0.466 0.000 1.118 74 A HN 1.057 nan 8.150 nan 0.000 0.525 75 T N -0.183 114.473 114.554 0.169 0.000 3.051 75 T HA 0.106 4.457 4.350 0.001 0.000 0.255 75 T C 0.479 175.248 174.700 0.116 0.000 1.085 75 T CA 0.165 62.339 62.100 0.123 0.000 1.109 75 T CB -0.182 68.729 68.868 0.072 0.000 0.921 75 T HN 0.523 nan 8.240 nan 0.000 0.488 76 E N 2.298 122.547 120.200 0.082 0.000 2.465 76 E HA 0.118 4.469 4.350 0.001 0.000 0.260 76 E C 1.138 177.795 176.600 0.095 0.000 0.980 76 E CA -0.054 56.355 56.400 0.015 0.000 0.927 76 E CB 0.626 30.258 29.700 -0.114 0.000 0.934 76 E HN 0.540 nan 8.360 nan 0.000 0.459 77 E N 3.523 123.764 120.200 0.068 0.000 2.028 77 E HA -0.287 4.063 4.350 0.001 0.000 0.217 77 E C 0.245 176.933 176.600 0.147 0.000 1.039 77 E CA 1.374 57.842 56.400 0.113 0.000 0.882 77 E CB 0.122 29.851 29.700 0.048 0.000 0.794 77 E HN 0.371 nan 8.360 nan 0.000 0.488 78 N N 0.518 119.216 118.700 -0.004 0.000 2.725 78 N HA 0.215 4.956 4.740 0.001 0.000 0.248 78 N C -2.727 172.656 175.510 -0.212 0.000 1.402 78 N CA -1.117 51.893 53.050 -0.066 0.000 0.766 78 N CB 1.194 39.699 38.487 0.030 0.000 1.223 78 N HN 0.123 nan 8.380 nan 0.000 0.515 79 P HA 0.306 nan 4.420 nan 0.000 0.278 79 P C 0.420 177.485 177.300 -0.392 0.000 1.266 79 P CA -0.224 62.618 63.100 -0.430 0.000 0.807 79 P CB 1.787 33.166 31.700 -0.535 0.000 1.094 80 Q N -0.701 118.958 119.800 -0.235 0.000 2.123 80 Q HA 0.074 4.415 4.340 0.001 0.000 0.199 80 Q C 0.107 176.031 176.000 -0.126 0.000 0.966 80 Q CA 0.930 56.656 55.803 -0.128 0.000 0.845 80 Q CB 0.096 28.785 28.738 -0.082 0.000 0.907 80 Q HN 0.206 nan 8.270 nan 0.000 0.439 81 V N 1.027 120.815 119.914 -0.211 0.000 2.483 81 V HA 0.236 4.357 4.120 0.001 0.000 0.297 81 V C -1.043 174.831 176.094 -0.366 0.000 1.027 81 V CA -0.902 61.290 62.300 -0.180 0.000 0.855 81 V CB 0.859 32.619 31.823 -0.105 0.000 0.995 81 V HN 0.084 nan 8.190 nan 0.000 0.424 82 Y N 4.365 124.291 120.300 -0.624 0.000 2.300 82 Y HA 0.632 5.184 4.550 0.002 0.000 0.328 82 Y C -0.174 175.227 175.900 -0.832 0.000 1.270 82 Y CA -0.332 57.186 58.100 -0.969 0.000 1.352 82 Y CB 0.980 38.241 38.460 -1.997 0.000 1.286 82 Y HN 0.636 nan 8.280 nan 0.000 0.536 83 F N 1.976 121.516 119.950 -0.684 0.000 2.665 83 F HA 0.621 5.149 4.527 0.001 0.000 0.308 83 F C -1.520 174.137 175.800 -0.237 0.000 1.112 83 F CA -1.309 56.440 58.000 -0.419 0.000 0.972 83 F CB 1.081 39.896 39.000 -0.307 0.000 1.295 83 F HN 0.744 nan 8.300 nan 0.000 0.440 84 c N 2.868 120.723 118.600 -1.242 0.000 3.171 84 c HA 0.910 5.481 4.570 0.001 0.000 0.336 84 c C -0.708 172.713 174.090 -1.115 0.000 1.198 84 c CA -0.866 54.949 56.329 -0.856 0.000 1.319 84 c CB 0.655 43.075 42.510 -0.149 0.000 1.682 84 c HN 1.407 nan 8.230 nan 0.000 0.497 85 c N 1.106 119.280 118.600 -0.709 0.000 3.171 85 c HA 1.049 5.619 4.570 0.001 0.000 0.308 85 c C 0.104 174.088 174.090 -0.177 0.000 1.334 85 c CA -0.117 55.941 56.329 -0.451 0.000 1.473 85 c CB 0.648 42.834 42.510 -0.541 0.000 1.866 85 c HN 1.896 nan 8.230 nan 0.000 0.465 86 c N -0.603 117.985 118.600 -0.020 0.000 3.320 86 c HA 0.804 5.374 4.570 0.001 0.000 0.335 86 c C -0.922 173.307 174.090 0.233 0.000 1.430 86 c CA -0.318 56.052 56.329 0.069 0.000 1.271 86 c CB 1.130 43.669 42.510 0.047 0.000 1.609 86 c HN 1.137 nan 8.230 nan 0.000 0.457 87 E N 0.373 120.710 120.200 0.229 0.000 2.376 87 E HA 0.563 4.913 4.350 0.001 0.000 0.236 87 E C -0.170 176.498 176.600 0.114 0.000 0.962 87 E CA 0.100 56.648 56.400 0.246 0.000 0.768 87 E CB 0.563 30.434 29.700 0.284 0.000 1.236 87 E HN 1.279 nan 8.360 nan 0.000 0.431 88 G N 2.616 111.467 108.800 0.085 0.000 2.498 88 G HA2 0.006 3.966 3.960 0.001 0.000 0.301 88 G HA3 0.006 3.966 3.960 0.001 0.000 0.301 88 G C -1.140 173.783 174.900 0.039 0.000 1.577 88 G CA -1.085 44.050 45.100 0.059 0.000 0.868 88 G HN 0.311 nan 8.290 nan 0.000 0.599 89 N N 0.888 119.603 118.700 0.025 0.000 2.359 89 N HA 0.076 4.816 4.740 0.001 0.000 0.261 89 N C 0.625 176.199 175.510 0.107 0.000 1.267 89 N CA 0.707 53.718 53.050 -0.064 0.000 0.864 89 N CB -0.189 38.332 38.487 0.057 0.000 1.063 89 N HN 0.669 nan 8.380 nan 0.000 0.474 90 F N -1.726 118.252 119.950 0.048 0.000 3.048 90 F HA -0.344 4.183 4.527 0.001 0.000 0.287 90 F C 2.058 177.875 175.800 0.029 0.000 0.796 90 F CA 0.493 58.516 58.000 0.038 0.000 1.111 90 F CB -2.525 36.489 39.000 0.024 0.000 1.320 90 F HN 0.672 nan 8.300 nan 0.000 0.430 91 c N 0.414 119.098 118.600 0.140 0.000 2.413 91 c HA -0.146 4.425 4.570 0.001 0.000 0.292 91 c C 2.183 176.323 174.090 0.084 0.000 1.435 91 c CA 0.958 57.348 56.329 0.103 0.000 1.791 91 c CB -1.311 41.248 42.510 0.082 0.000 1.784 91 c HN 0.727 nan 8.230 nan 0.000 0.548 92 N N 1.077 119.829 118.700 0.086 0.000 2.270 92 N HA -0.029 4.711 4.740 0.001 0.000 0.198 92 N C 1.285 176.850 175.510 0.092 0.000 1.117 92 N CA 0.605 53.696 53.050 0.068 0.000 0.845 92 N CB -0.727 37.766 38.487 0.010 0.000 0.980 92 N HN 0.792 nan 8.380 nan 0.000 0.486 93 E N 0.692 120.950 120.200 0.098 0.000 2.204 93 E HA -0.080 4.271 4.350 0.001 0.000 0.195 93 E C -0.209 176.375 176.600 -0.028 0.000 0.990 93 E CA 0.827 57.263 56.400 0.060 0.000 0.821 93 E CB 0.283 30.024 29.700 0.068 0.000 0.750 93 E HN 0.353 nan 8.360 nan 0.000 0.477 94 R N -0.697 119.780 120.500 -0.039 0.000 2.725 94 R HA 0.419 4.760 4.340 0.001 0.000 0.277 94 R C -1.215 175.024 176.300 -0.102 0.000 0.987 94 R CA -0.744 55.243 56.100 -0.188 0.000 0.901 94 R CB 1.560 31.752 30.300 -0.179 0.000 1.207 94 R HN -0.014 nan 8.270 nan 0.000 0.463 95 F N -1.558 118.243 119.950 -0.248 0.000 2.643 95 F HA 0.822 5.349 4.527 0.001 0.000 0.314 95 F C -0.707 174.929 175.800 -0.275 0.000 1.096 95 F CA -0.928 56.917 58.000 -0.258 0.000 0.953 95 F CB 1.839 40.607 39.000 -0.387 0.000 1.345 95 F HN 0.547 nan 8.300 nan 0.000 0.468 96 T N -1.753 112.891 114.554 0.149 0.000 2.841 96 T HA 0.539 4.890 4.350 0.001 0.000 0.296 96 T C -2.068 172.862 174.700 0.383 0.000 1.166 96 T CA -0.669 61.507 62.100 0.128 0.000 1.007 96 T CB 1.690 70.584 68.868 0.043 0.000 1.253 96 T HN 1.157 nan 8.240 nan 0.000 0.511 97 H N 0.794 120.007 119.070 0.237 0.000 2.727 97 H HA 0.676 5.232 4.556 0.001 0.000 0.330 97 H C -1.317 174.129 175.328 0.197 0.000 0.986 97 H CA -1.168 55.073 56.048 0.322 0.000 1.251 97 H CB 0.784 30.784 29.762 0.397 0.000 1.493 97 H HN 0.847 nan 8.280 nan 0.000 0.515 98 L N 3.991 125.074 121.223 -0.234 0.000 2.555 98 L HA 0.622 4.962 4.340 0.001 0.000 0.264 98 L C -2.966 173.792 176.870 -0.187 0.000 0.972 98 L CA -1.761 52.920 54.840 -0.266 0.000 0.876 98 L CB 1.317 43.329 42.059 -0.079 0.000 1.216 98 L HN 0.420 nan 8.230 nan 0.000 0.415 99 P HA 0.000 nan 4.420 nan 0.000 0.216 99 P CA 0.000 63.071 63.100 -0.048 0.000 0.800 99 P CB 0.000 31.688 31.700 -0.020 0.000 0.726