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 2ea9_1_A DATA FIRST_RESID 8 DATA SEQUENCE MSNTTWGLQR DITPRLGARL VQEGNQLHYL ADRASITGKF SDAECPKLDV DATA SEQUENCE VFPHFISQIE SMLTTGELNP RHAQCVTLYH NGFTCEADTL GSCGYVYIAV DATA SEQUENCE YPT 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 8 M HA 0.000 nan 4.480 nan 0.000 0.227 8 M C 0.000 176.300 176.300 -0.000 0.000 1.140 8 M CA 0.000 55.302 55.300 0.003 0.000 0.988 8 M CB 0.000 32.604 32.600 0.007 0.000 1.302 9 S N 1.250 116.954 115.700 0.005 0.000 2.470 9 S HA 0.171 4.690 4.470 0.081 0.000 0.222 9 S C 0.664 175.275 174.600 0.019 0.000 1.024 9 S CA 0.225 58.428 58.200 0.004 0.000 0.931 9 S CB 0.160 63.365 63.200 0.009 0.000 0.791 9 S HN 0.709 nan 8.310 nan 0.000 0.513 10 N N 1.615 120.335 118.700 0.034 0.000 2.566 10 N HA 0.452 5.241 4.740 0.081 0.000 0.299 10 N C -0.485 175.069 175.510 0.072 0.000 1.277 10 N CA 0.506 53.594 53.050 0.063 0.000 0.965 10 N CB 1.695 40.216 38.487 0.056 0.000 1.142 10 N HN 0.514 nan 8.380 nan 0.000 0.596 11 T N -3.836 110.788 114.554 0.117 0.000 2.906 11 T HA 0.329 4.728 4.350 0.081 0.000 0.295 11 T C 0.958 175.720 174.700 0.102 0.000 1.075 11 T CA -0.589 61.589 62.100 0.130 0.000 1.005 11 T CB 1.008 70.031 68.868 0.258 0.000 1.136 11 T HN 0.329 nan 8.240 nan 0.000 0.498 12 T N 0.084 114.677 114.554 0.064 0.000 2.720 12 T HA -0.107 4.292 4.350 0.081 0.000 0.268 12 T C 1.270 176.008 174.700 0.063 0.000 1.037 12 T CA 1.907 64.031 62.100 0.039 0.000 1.144 12 T CB -0.542 68.336 68.868 0.016 0.000 0.864 12 T HN 0.734 nan 8.240 nan 0.000 0.444 13 W N 1.706 122.919 121.300 -0.145 0.000 2.358 13 W HA -0.034 4.671 4.660 0.075 0.000 0.303 13 W C 2.462 178.949 176.519 -0.054 0.000 1.208 13 W CA 1.242 58.496 57.345 -0.151 0.000 1.274 13 W CB -0.755 28.512 29.460 -0.322 0.000 1.138 13 W HN 0.250 nan 8.180 nan 0.000 0.515 14 G N 0.308 109.259 108.800 0.251 0.000 2.408 14 G HA2 -0.243 3.765 3.960 0.081 0.000 0.217 14 G HA3 -0.243 3.765 3.960 0.081 0.000 0.217 14 G C 1.487 176.359 174.900 -0.047 0.000 1.150 14 G CA 1.012 46.178 45.100 0.110 0.000 0.776 14 G HN 0.302 nan 8.290 nan 0.000 0.542 15 L N 0.051 121.261 121.223 -0.023 0.000 2.362 15 L HA -0.015 4.374 4.340 0.081 0.000 0.219 15 L C 2.704 179.510 176.870 -0.106 0.000 1.134 15 L CA 0.636 55.447 54.840 -0.048 0.000 0.807 15 L CB -0.066 41.980 42.059 -0.022 0.000 0.927 15 L HN 0.335 nan 8.230 nan 0.000 0.447 16 Q N -0.721 118.973 119.800 -0.176 0.000 2.360 16 Q HA 0.080 4.469 4.340 0.081 0.000 0.202 16 Q C 0.258 176.087 176.000 -0.285 0.000 0.915 16 Q CA -0.246 55.429 55.803 -0.213 0.000 0.943 16 Q CB 0.392 28.995 28.738 -0.223 0.000 1.064 16 Q HN 0.297 nan 8.270 nan 0.000 0.511 17 R N 1.257 121.559 120.500 -0.330 0.000 2.827 17 R HA 0.021 4.410 4.340 0.081 0.000 0.269 17 R C 0.494 176.656 176.300 -0.231 0.000 1.048 17 R CA 0.428 56.329 56.100 -0.332 0.000 1.173 17 R CB 0.304 30.437 30.300 -0.278 0.000 1.070 17 R HN 0.170 nan 8.270 nan 0.000 0.498 18 D N 0.246 120.504 120.400 -0.236 0.000 2.597 18 D HA 0.094 4.783 4.640 0.081 0.000 0.261 18 D C 0.497 176.663 176.300 -0.224 0.000 1.023 18 D CA 0.280 54.161 54.000 -0.198 0.000 0.927 18 D CB 0.201 40.897 40.800 -0.173 0.000 1.168 18 D HN 0.199 nan 8.370 nan 0.000 0.491 19 I N 1.580 121.946 120.570 -0.341 0.000 2.813 19 I HA 0.029 4.248 4.170 0.081 0.000 0.287 19 I C 0.443 176.398 176.117 -0.269 0.000 1.196 19 I CA 0.940 62.001 61.300 -0.398 0.000 1.421 19 I CB 0.681 38.171 38.000 -0.851 0.000 1.365 19 I HN -0.243 nan 8.210 nan 0.000 0.591 20 T N 5.720 120.157 114.554 -0.195 0.000 2.933 20 T HA 0.474 4.873 4.350 0.081 0.000 0.305 20 T C -2.493 172.110 174.700 -0.162 0.000 1.092 20 T CA -0.891 61.115 62.100 -0.156 0.000 1.008 20 T CB 1.987 70.775 68.868 -0.133 0.000 1.102 20 T HN 0.452 nan 8.240 nan 0.000 0.469 21 P HA 0.586 nan 4.420 nan 0.000 0.276 21 P C -1.067 176.078 177.300 -0.258 0.000 1.244 21 P CA -0.713 62.125 63.100 -0.437 0.000 0.801 21 P CB 1.039 32.160 31.700 -0.964 0.000 1.006 22 R N 0.260 120.717 120.500 -0.071 0.000 2.680 22 R HA 0.666 5.054 4.340 0.081 0.000 0.269 22 R C -1.571 174.965 176.300 0.394 0.000 1.026 22 R CA -1.214 55.074 56.100 0.313 0.000 0.889 22 R CB 0.724 31.181 30.300 0.261 0.000 1.241 22 R HN 0.295 nan 8.270 nan 0.000 0.463 23 L N 1.506 123.019 121.223 0.483 0.000 2.280 23 L HA 0.733 5.122 4.340 0.081 0.000 0.287 23 L C -0.515 176.528 176.870 0.288 0.000 1.023 23 L CA 0.138 55.187 54.840 0.347 0.000 0.819 23 L CB 1.647 43.862 42.059 0.260 0.000 1.212 23 L HN 0.877 nan 8.230 nan 0.000 0.420 24 G N 3.679 112.623 108.800 0.239 0.000 2.420 24 G HA2 0.851 4.860 3.960 0.081 0.000 0.331 24 G HA3 0.851 4.860 3.960 0.081 0.000 0.331 24 G C -1.492 173.548 174.900 0.233 0.000 1.168 24 G CA -0.144 45.108 45.100 0.254 0.000 0.936 24 G HN 1.078 nan 8.290 nan 0.000 0.479 25 A N 1.607 124.583 122.820 0.260 0.000 2.604 25 A HA 0.802 5.170 4.320 0.081 0.000 0.295 25 A C -0.775 176.884 177.584 0.125 0.000 1.067 25 A CA -0.793 51.358 52.037 0.191 0.000 0.683 25 A CB 1.671 20.853 19.000 0.304 0.000 1.281 25 A HN 0.773 nan 8.150 nan 0.000 0.407 26 R N 2.406 122.903 120.500 -0.005 0.000 2.320 26 R HA 0.535 4.924 4.340 0.081 0.000 0.319 26 R C -1.251 174.969 176.300 -0.133 0.000 0.969 26 R CA -0.610 55.373 56.100 -0.194 0.000 0.857 26 R CB 0.441 30.556 30.300 -0.308 0.000 1.160 26 R HN 0.608 nan 8.270 nan 0.000 0.491 27 L N 4.241 125.412 121.223 -0.086 0.000 2.379 27 L HA 0.434 4.823 4.340 0.081 0.000 0.269 27 L C 0.164 177.070 176.870 0.060 0.000 1.084 27 L CA -0.767 54.085 54.840 0.021 0.000 0.802 27 L CB 1.397 43.485 42.059 0.048 0.000 1.175 27 L HN 0.344 nan 8.230 nan 0.000 0.448 28 V N 2.107 122.090 119.914 0.115 0.000 2.439 28 V HA 0.266 4.435 4.120 0.081 0.000 0.282 28 V C 0.293 176.403 176.094 0.026 0.000 1.039 28 V CA -0.609 61.758 62.300 0.113 0.000 0.913 28 V CB 1.430 33.344 31.823 0.151 0.000 0.983 28 V HN 0.758 nan 8.190 nan 0.000 0.460 29 Q N 3.805 123.573 119.800 -0.054 0.000 2.331 29 Q HA 0.340 4.729 4.340 0.081 0.000 0.257 29 Q C -0.606 175.360 176.000 -0.057 0.000 0.957 29 Q CA -0.284 55.469 55.803 -0.083 0.000 0.923 29 Q CB 0.932 29.611 28.738 -0.098 0.000 1.212 29 Q HN 0.733 nan 8.270 nan 0.000 0.443 30 E N 3.137 123.307 120.200 -0.051 0.000 2.141 30 E HA 0.333 4.732 4.350 0.081 0.000 0.259 30 E C 0.244 176.822 176.600 -0.036 0.000 0.883 30 E CA 0.056 56.461 56.400 0.007 0.000 0.744 30 E CB 1.299 31.093 29.700 0.157 0.000 1.150 30 E HN 1.006 nan 8.360 nan 0.000 0.420 31 G N 4.570 113.349 108.800 -0.034 0.000 2.602 31 G HA2 -0.370 3.639 3.960 0.081 0.000 0.310 31 G HA3 -0.370 3.639 3.960 0.081 0.000 0.310 31 G C 0.596 175.462 174.900 -0.057 0.000 1.183 31 G CA 0.275 45.352 45.100 -0.038 0.000 0.979 31 G HN 0.579 nan 8.290 nan 0.000 0.545 32 N N 1.840 120.502 118.700 -0.063 0.000 2.234 32 N HA 0.181 4.970 4.740 0.081 0.000 0.227 32 N C 0.200 175.645 175.510 -0.108 0.000 1.151 32 N CA 0.296 53.301 53.050 -0.076 0.000 0.865 32 N CB 0.734 39.185 38.487 -0.061 0.000 1.066 32 N HN 0.616 nan 8.380 nan 0.000 0.515 33 Q N 0.689 120.402 119.800 -0.145 0.000 2.271 33 Q HA 0.412 4.801 4.340 0.081 0.000 0.258 33 Q C -0.461 175.323 176.000 -0.360 0.000 0.936 33 Q CA -0.370 55.289 55.803 -0.240 0.000 0.909 33 Q CB 2.353 30.935 28.738 -0.261 0.000 1.253 33 Q HN 0.100 nan 8.270 nan 0.000 0.440 34 L N 3.786 124.819 121.223 -0.317 0.000 2.272 34 L HA 0.380 4.768 4.340 0.081 0.000 0.289 34 L C -0.235 176.477 176.870 -0.263 0.000 1.032 34 L CA -0.671 54.020 54.840 -0.248 0.000 0.810 34 L CB 0.640 42.624 42.059 -0.125 0.000 1.205 34 L HN 0.472 nan 8.230 nan 0.000 0.422 35 H N 2.390 121.491 119.070 0.053 0.000 2.458 35 H HA 0.194 4.796 4.556 0.077 0.000 0.330 35 H C -1.008 174.415 175.328 0.158 0.000 1.111 35 H CA -0.463 55.642 56.048 0.094 0.000 1.245 35 H CB 1.887 31.683 29.762 0.058 0.000 1.456 35 H HN 0.425 nan 8.280 nan 0.000 0.488 36 Y N 2.790 123.210 120.300 0.199 0.000 2.308 36 Y HA 0.312 4.852 4.550 -0.016 0.000 0.329 36 Y C -1.213 174.756 175.900 0.115 0.000 1.111 36 Y CA -0.724 57.475 58.100 0.164 0.000 1.179 36 Y CB 0.479 39.050 38.460 0.186 0.000 1.201 36 Y HN 0.395 nan 8.280 nan 0.000 0.483 37 L N 6.716 127.614 121.223 -0.542 0.000 2.372 37 L HA 0.475 4.863 4.340 0.081 0.000 0.273 37 L C 0.872 177.302 176.870 -0.733 0.000 0.989 37 L CA -0.053 54.516 54.840 -0.452 0.000 0.841 37 L CB 1.470 43.417 42.059 -0.187 0.000 1.225 37 L HN 0.888 nan 8.230 nan 0.000 0.414 38 A N 1.869 124.334 122.820 -0.592 0.000 2.024 38 A HA -0.185 4.184 4.320 0.081 0.000 0.220 38 A C 1.789 179.261 177.584 -0.186 0.000 1.164 38 A CA 1.796 53.626 52.037 -0.346 0.000 0.643 38 A CB -0.437 18.537 19.000 -0.043 0.000 0.806 38 A HN 0.865 nan 8.150 nan 0.000 0.451 39 D N -1.393 118.917 120.400 -0.150 0.000 2.350 39 D HA -0.140 4.549 4.640 0.081 0.000 0.216 39 D C 1.039 177.287 176.300 -0.088 0.000 0.968 39 D CA 0.667 54.615 54.000 -0.087 0.000 0.894 39 D CB -0.204 40.557 40.800 -0.064 0.000 0.909 39 D HN 0.245 nan 8.370 nan 0.000 0.520 40 R N 0.182 120.599 120.500 -0.138 0.000 2.662 40 R HA 0.483 4.872 4.340 0.081 0.000 0.396 40 R C -0.322 175.930 176.300 -0.080 0.000 1.096 40 R CA -0.290 55.749 56.100 -0.101 0.000 1.081 40 R CB 1.012 31.239 30.300 -0.122 0.000 1.382 40 R HN 0.164 nan 8.270 nan 0.000 0.580 41 A N 0.727 123.494 122.820 -0.088 0.000 2.340 41 A HA 0.767 5.136 4.320 0.081 0.000 0.331 41 A C -0.179 177.428 177.584 0.038 0.000 1.140 41 A CA -0.424 51.608 52.037 -0.007 0.000 0.801 41 A CB 1.243 20.242 19.000 -0.002 0.000 1.234 41 A HN 0.228 nan 8.150 nan 0.000 0.469 42 S N 0.774 116.523 115.700 0.081 0.000 2.567 42 S HA 0.689 5.208 4.470 0.081 0.000 0.270 42 S C -1.365 173.305 174.600 0.118 0.000 1.152 42 S CA -0.685 57.564 58.200 0.082 0.000 0.835 42 S CB 0.961 64.202 63.200 0.068 0.000 1.115 42 S HN 0.620 nan 8.310 nan 0.000 0.459 43 I N 1.901 122.539 120.570 0.113 0.000 2.406 43 I HA 0.437 4.656 4.170 0.081 0.000 0.290 43 I C -0.307 175.861 176.117 0.084 0.000 0.999 43 I CA -0.211 61.179 61.300 0.150 0.000 1.124 43 I CB 1.580 39.691 38.000 0.185 0.000 1.289 43 I HN 0.809 nan 8.210 nan 0.000 0.441 44 T N 4.898 119.489 114.554 0.062 0.000 2.756 44 T HA 0.666 5.065 4.350 0.081 0.000 0.290 44 T C 0.467 175.133 174.700 -0.056 0.000 0.985 44 T CA 0.119 62.222 62.100 0.004 0.000 0.955 44 T CB 1.447 70.314 68.868 -0.000 0.000 0.930 44 T HN 1.089 nan 8.240 nan 0.000 0.451 45 G N 2.905 111.669 108.800 -0.060 0.000 2.508 45 G HA2 -0.094 3.914 3.960 0.081 0.000 0.220 45 G HA3 -0.094 3.914 3.960 0.081 0.000 0.220 45 G C -0.836 174.000 174.900 -0.106 0.000 1.287 45 G CA -0.345 44.693 45.100 -0.103 0.000 0.916 45 G HN 0.826 nan 8.290 nan 0.000 0.574 46 K N -0.728 119.572 120.400 -0.166 0.000 2.525 46 K HA 0.622 4.990 4.320 0.081 0.000 0.254 46 K C -1.293 175.215 176.600 -0.153 0.000 0.934 46 K CA -0.855 55.374 56.287 -0.096 0.000 0.802 46 K CB 1.069 33.562 32.500 -0.012 0.000 1.295 46 K HN 0.352 nan 8.250 nan 0.000 0.433 47 F N 1.619 121.615 119.950 0.077 0.000 2.379 47 F HA 0.244 4.818 4.527 0.078 0.000 0.332 47 F C 1.124 176.970 175.800 0.075 0.000 1.096 47 F CA -0.029 58.030 58.000 0.099 0.000 1.105 47 F CB 1.601 40.680 39.000 0.132 0.000 1.189 47 F HN 0.552 nan 8.300 nan 0.000 0.515 48 S N 0.571 116.434 115.700 0.272 0.000 2.589 48 S HA 0.053 4.572 4.470 0.081 0.000 0.265 48 S C 0.700 175.396 174.600 0.160 0.000 1.342 48 S CA -0.720 57.578 58.200 0.165 0.000 1.005 48 S CB 0.699 63.976 63.200 0.129 0.000 0.909 48 S HN 0.601 nan 8.310 nan 0.000 0.555 49 D N 1.296 121.759 120.400 0.105 0.000 2.182 49 D HA -0.053 4.636 4.640 0.081 0.000 0.201 49 D C 2.103 178.451 176.300 0.080 0.000 0.986 49 D CA 1.660 55.710 54.000 0.083 0.000 0.847 49 D CB -0.754 40.080 40.800 0.058 0.000 0.942 49 D HN 0.691 nan 8.370 nan 0.000 0.467 50 A N 1.076 123.949 122.820 0.088 0.000 1.872 50 A HA -0.163 4.206 4.320 0.081 0.000 0.214 50 A C 2.061 179.712 177.584 0.111 0.000 1.187 50 A CA 1.154 53.240 52.037 0.082 0.000 0.614 50 A CB -0.424 18.619 19.000 0.073 0.000 0.826 50 A HN 0.175 nan 8.150 nan 0.000 0.442 51 E N -0.693 119.607 120.200 0.166 0.000 2.150 51 E HA -0.164 4.235 4.350 0.081 0.000 0.193 51 E C 2.019 178.689 176.600 0.116 0.000 0.985 51 E CA 0.976 57.521 56.400 0.242 0.000 0.814 51 E CB -0.446 29.498 29.700 0.407 0.000 0.752 51 E HN 0.661 nan 8.360 nan 0.000 0.466 52 C N 1.265 120.607 119.300 0.070 0.000 2.388 52 C HA -0.132 4.377 4.460 0.081 0.000 0.277 52 C C -0.059 174.894 174.990 -0.062 0.000 1.210 52 C CA 1.178 60.179 59.018 -0.029 0.000 1.743 52 C CB -1.348 26.406 27.740 0.024 0.000 2.047 52 C HN 0.440 nan 8.230 nan 0.000 0.458 53 P HA -0.130 nan 4.420 nan 0.000 0.218 53 P C 1.102 178.379 177.300 -0.038 0.000 1.149 53 P CA 1.648 64.731 63.100 -0.028 0.000 0.817 53 P CB -0.230 31.468 31.700 -0.003 0.000 0.785 54 K N -0.592 119.808 120.400 -0.000 0.000 2.057 54 K HA -0.119 4.250 4.320 0.081 0.000 0.207 54 K C 2.176 178.693 176.600 -0.138 0.000 1.049 54 K CA 0.937 57.241 56.287 0.029 0.000 0.931 54 K CB -0.748 31.877 32.500 0.209 0.000 0.714 54 K HN 0.051 nan 8.250 nan 0.000 0.440 55 L N 1.927 122.965 121.223 -0.308 0.000 2.083 55 L HA -0.161 4.228 4.340 0.081 0.000 0.209 55 L C 1.308 177.975 176.870 -0.338 0.000 1.083 55 L CA 1.900 56.338 54.840 -0.669 0.000 0.752 55 L CB -0.415 41.177 42.059 -0.778 0.000 0.899 55 L HN 0.118 nan 8.230 nan 0.000 0.433 56 D N -0.920 119.352 120.400 -0.213 0.000 2.178 56 D HA -0.129 4.560 4.640 0.081 0.000 0.202 56 D C 2.272 178.537 176.300 -0.058 0.000 0.974 56 D CA 1.387 55.309 54.000 -0.130 0.000 0.841 56 D CB 0.002 40.735 40.800 -0.113 0.000 0.953 56 D HN 0.318 nan 8.370 nan 0.000 0.478 57 V N 1.119 120.992 119.914 -0.069 0.000 2.488 57 V HA -0.144 4.025 4.120 0.081 0.000 0.246 57 V C 2.626 178.715 176.094 -0.009 0.000 1.046 57 V CA 1.258 63.541 62.300 -0.029 0.000 1.053 57 V CB -0.168 31.638 31.823 -0.029 0.000 0.679 57 V HN 0.162 nan 8.190 nan 0.000 0.458 58 V N -2.923 116.954 119.914 -0.061 0.000 2.951 58 V HA -0.065 4.104 4.120 0.081 0.000 0.255 58 V C 2.169 178.238 176.094 -0.043 0.000 1.088 58 V CA 1.172 63.450 62.300 -0.037 0.000 1.109 58 V CB -1.004 30.729 31.823 -0.150 0.000 0.724 58 V HN 0.384 nan 8.190 nan 0.000 0.471 59 F N 3.617 123.513 119.950 -0.090 0.000 2.069 59 F HA 0.007 4.603 4.527 0.115 0.000 0.298 59 F C 0.237 176.039 175.800 0.003 0.000 1.113 59 F CA 2.379 60.387 58.000 0.013 0.000 1.214 59 F CB -1.379 37.574 39.000 -0.078 0.000 0.978 59 F HN 0.239 nan 8.300 nan 0.000 0.474 60 P HA -0.233 nan 4.420 nan 0.000 0.222 60 P C 1.459 178.648 177.300 -0.185 0.000 1.147 60 P CA 1.856 64.896 63.100 -0.100 0.000 0.790 60 P CB -0.561 31.137 31.700 -0.004 0.000 0.780 61 H N -0.932 117.953 119.070 -0.309 0.000 2.395 61 H HA -0.025 4.579 4.556 0.080 0.000 0.299 61 H C 1.723 176.775 175.328 -0.460 0.000 1.070 61 H CA 0.966 56.731 56.048 -0.472 0.000 1.356 61 H CB -0.271 28.989 29.762 -0.836 0.000 1.401 61 H HN -0.013 nan 8.280 nan 0.000 0.524 62 F N 0.874 120.676 119.950 -0.247 0.000 2.146 62 F HA -0.180 4.393 4.527 0.076 0.000 0.298 62 F C 2.633 178.226 175.800 -0.345 0.000 1.096 62 F CA 0.440 58.278 58.000 -0.270 0.000 1.275 62 F CB -0.460 38.389 39.000 -0.252 0.000 1.008 62 F HN 0.146 nan 8.300 nan 0.000 0.480 63 I N 0.076 120.490 120.570 -0.261 0.000 2.127 63 I HA -0.311 3.908 4.170 0.081 0.000 0.241 63 I C 2.653 178.646 176.117 -0.206 0.000 1.075 63 I CA 1.969 63.111 61.300 -0.264 0.000 1.334 63 I CB -1.785 36.033 38.000 -0.304 0.000 1.040 63 I HN 0.207 nan 8.210 nan 0.000 0.405 64 S N 0.683 116.234 115.700 -0.247 0.000 2.368 64 S HA -0.243 4.275 4.470 0.081 0.000 0.225 64 S C 1.875 176.335 174.600 -0.234 0.000 1.030 64 S CA 1.038 59.094 58.200 -0.239 0.000 0.999 64 S CB -0.721 62.304 63.200 -0.291 0.000 0.844 64 S HN 0.513 nan 8.310 nan 0.000 0.459 65 Q N 0.770 120.400 119.800 -0.284 0.000 2.061 65 Q HA -0.028 4.361 4.340 0.081 0.000 0.204 65 Q C 2.337 178.275 176.000 -0.103 0.000 0.984 65 Q CA 1.771 57.459 55.803 -0.191 0.000 0.846 65 Q CB -0.455 28.206 28.738 -0.128 0.000 0.902 65 Q HN 0.630 nan 8.270 nan 0.000 0.421 66 I N 0.721 121.236 120.570 -0.092 0.000 2.252 66 I HA -0.249 3.970 4.170 0.081 0.000 0.245 66 I C 2.011 178.077 176.117 -0.085 0.000 1.102 66 I CA 1.154 62.408 61.300 -0.076 0.000 1.385 66 I CB -0.236 37.714 38.000 -0.084 0.000 1.064 66 I HN 0.237 nan 8.210 nan 0.000 0.414 67 E N 0.137 120.274 120.200 -0.106 0.000 2.110 67 E HA -0.216 4.183 4.350 0.081 0.000 0.193 67 E C 2.244 178.794 176.600 -0.084 0.000 0.988 67 E CA 1.478 57.818 56.400 -0.100 0.000 0.804 67 E CB -0.161 29.470 29.700 -0.114 0.000 0.745 67 E HN 0.323 nan 8.360 nan 0.000 0.458 68 S N 0.465 116.112 115.700 -0.088 0.000 2.399 68 S HA -0.123 4.396 4.470 0.081 0.000 0.231 68 S C 1.978 176.546 174.600 -0.053 0.000 1.022 68 S CA 0.943 59.099 58.200 -0.072 0.000 0.983 68 S CB -0.051 63.099 63.200 -0.083 0.000 0.803 68 S HN 0.168 nan 8.310 nan 0.000 0.480 69 M N 0.351 119.920 119.600 -0.050 0.000 2.394 69 M HA 0.084 4.612 4.480 0.081 0.000 0.264 69 M C 1.767 178.046 176.300 -0.035 0.000 1.073 69 M CA 0.855 56.134 55.300 -0.035 0.000 1.111 69 M CB -0.238 32.346 32.600 -0.027 0.000 1.401 69 M HN 0.321 nan 8.290 nan 0.000 0.448 70 L N -0.943 120.253 121.223 -0.045 0.000 2.179 70 L HA -0.096 4.293 4.340 0.081 0.000 0.208 70 L C 2.349 179.196 176.870 -0.039 0.000 1.096 70 L CA 0.928 55.743 54.840 -0.042 0.000 0.779 70 L CB -0.635 41.392 42.059 -0.053 0.000 0.922 70 L HN 0.237 nan 8.230 nan 0.000 0.443 71 T N -1.300 113.229 114.554 -0.042 0.000 2.770 71 T HA -0.155 4.244 4.350 0.081 0.000 0.263 71 T C 1.960 176.642 174.700 -0.030 0.000 1.039 71 T CA 1.883 63.961 62.100 -0.037 0.000 1.142 71 T CB -0.316 68.528 68.868 -0.039 0.000 0.868 71 T HN 0.512 nan 8.240 nan 0.000 0.435 72 T N -0.908 113.628 114.554 -0.029 0.000 2.995 72 T HA 0.241 4.640 4.350 0.081 0.000 0.269 72 T C 1.929 176.615 174.700 -0.024 0.000 1.091 72 T CA 1.361 63.447 62.100 -0.024 0.000 1.128 72 T CB -0.365 68.491 68.868 -0.020 0.000 0.891 72 T HN 0.578 nan 8.240 nan 0.000 0.492 73 G N 0.979 109.763 108.800 -0.026 0.000 2.213 73 G HA2 -0.262 3.747 3.960 0.081 0.000 0.226 73 G HA3 -0.262 3.747 3.960 0.081 0.000 0.226 73 G C 0.730 175.613 174.900 -0.028 0.000 0.992 73 G CA 0.341 45.424 45.100 -0.029 0.000 0.632 73 G HN 0.531 nan 8.290 nan 0.000 0.511 74 E N -0.781 119.406 120.200 -0.021 0.000 2.187 74 E HA -0.064 4.335 4.350 0.081 0.000 0.199 74 E C 0.593 177.186 176.600 -0.013 0.000 1.004 74 E CA 0.876 57.267 56.400 -0.014 0.000 0.813 74 E CB 0.081 29.776 29.700 -0.007 0.000 0.736 74 E HN 0.388 nan 8.360 nan 0.000 0.468 75 L N 0.965 122.178 121.223 -0.017 0.000 2.313 75 L HA 0.285 4.674 4.340 0.081 0.000 0.283 75 L C -0.845 176.019 176.870 -0.012 0.000 1.013 75 L CA -0.247 54.585 54.840 -0.013 0.000 0.816 75 L CB 1.654 43.700 42.059 -0.022 0.000 1.236 75 L HN -0.173 nan 8.230 nan 0.000 0.419 76 N N 4.269 122.972 118.700 0.005 0.000 2.443 76 N HA 0.470 5.259 4.740 0.081 0.000 0.269 76 N C -2.111 173.431 175.510 0.053 0.000 0.985 76 N CA -1.518 51.546 53.050 0.023 0.000 0.921 76 N CB 2.213 40.709 38.487 0.016 0.000 1.195 76 N HN 0.274 nan 8.380 nan 0.000 0.492 77 P HA -0.100 nan 4.420 nan 0.000 0.223 77 P C 0.314 177.640 177.300 0.043 0.000 1.144 77 P CA 1.127 64.239 63.100 0.021 0.000 0.783 77 P CB 0.248 31.943 31.700 -0.008 0.000 0.771 78 R N -2.478 118.085 120.500 0.104 0.000 2.265 78 R HA 0.138 4.527 4.340 0.081 0.000 0.194 78 R C 0.035 176.342 176.300 0.012 0.000 0.931 78 R CA 0.355 56.510 56.100 0.092 0.000 1.032 78 R CB -0.144 30.253 30.300 0.161 0.000 0.980 78 R HN 0.361 nan 8.270 nan 0.000 0.497 79 H N -0.300 118.770 119.070 -0.001 0.000 2.589 79 H HA 0.424 5.029 4.556 0.081 0.000 0.351 79 H C -0.800 174.530 175.328 0.003 0.000 1.074 79 H CA -0.931 55.119 56.048 0.003 0.000 1.203 79 H CB 1.700 31.464 29.762 0.004 0.000 1.558 79 H HN 0.110 nan 8.280 nan 0.000 0.522 80 A N 3.545 126.416 122.820 0.086 0.000 2.454 80 A HA 0.475 4.844 4.320 0.081 0.000 0.260 80 A C -0.487 177.141 177.584 0.072 0.000 1.106 80 A CA -0.309 51.758 52.037 0.051 0.000 0.780 80 A CB -0.131 18.883 19.000 0.024 0.000 1.044 80 A HN 0.777 nan 8.150 nan 0.000 0.498 81 Q N 1.753 121.587 119.800 0.057 0.000 2.364 81 Q HA 0.387 4.776 4.340 0.081 0.000 0.251 81 Q C -1.317 174.720 176.000 0.061 0.000 0.927 81 Q CA -0.632 55.209 55.803 0.064 0.000 0.924 81 Q CB 0.446 29.218 28.738 0.057 0.000 1.419 81 Q HN 0.557 nan 8.270 nan 0.000 0.427 82 C N 2.637 121.994 119.300 0.095 0.000 2.463 82 C HA 0.819 5.328 4.460 0.081 0.000 0.380 82 C C 0.361 175.406 174.990 0.090 0.000 1.264 82 C CA 0.056 59.149 59.018 0.126 0.000 2.161 82 C CB 0.568 28.436 27.740 0.213 0.000 2.515 82 C HN 0.678 nan 8.230 nan 0.000 0.565 83 V N 3.418 123.376 119.914 0.075 0.000 2.962 83 V HA 0.799 4.968 4.120 0.081 0.000 0.313 83 V C -0.337 175.768 176.094 0.017 0.000 1.099 83 V CA -0.235 62.091 62.300 0.043 0.000 0.971 83 V CB 1.803 33.639 31.823 0.022 0.000 1.028 83 V HN 0.796 nan 8.190 nan 0.000 0.430 84 T N 4.805 119.350 114.554 -0.015 0.000 2.792 84 T HA 0.759 5.158 4.350 0.081 0.000 0.280 84 T C -0.453 174.113 174.700 -0.223 0.000 0.990 84 T CA -0.287 61.735 62.100 -0.131 0.000 0.960 84 T CB 1.033 69.848 68.868 -0.088 0.000 0.939 84 T HN 0.685 nan 8.240 nan 0.000 0.439 85 L N 2.589 123.600 121.223 -0.353 0.000 2.301 85 L HA 0.729 5.118 4.340 0.081 0.000 0.264 85 L C -1.258 175.420 176.870 -0.320 0.000 1.016 85 L CA -1.279 53.455 54.840 -0.176 0.000 0.821 85 L CB 1.580 43.683 42.059 0.074 0.000 1.346 85 L HN 0.589 nan 8.230 nan 0.000 0.429 86 Y N -0.945 119.609 120.300 0.422 0.000 2.524 86 Y HA 0.622 5.222 4.550 0.083 0.000 0.347 86 Y C -0.676 175.495 175.900 0.453 0.000 1.005 86 Y CA -0.833 57.525 58.100 0.429 0.000 1.025 86 Y CB 1.979 40.575 38.460 0.227 0.000 1.275 86 Y HN 0.490 nan 8.280 nan 0.000 0.460 87 H N 1.435 120.730 119.070 0.375 0.000 3.212 87 H HA 0.238 4.842 4.556 0.080 0.000 0.306 87 H C -1.171 174.208 175.328 0.085 0.000 1.198 87 H CA -1.390 54.657 56.048 -0.003 0.000 1.532 87 H CB 0.273 29.713 29.762 -0.537 0.000 2.133 87 H HN 0.632 nan 8.280 nan 0.000 0.395 88 N N 3.580 122.084 118.700 -0.326 0.000 2.714 88 N HA -0.151 4.638 4.740 0.081 0.000 0.253 88 N C 1.034 176.566 175.510 0.037 0.000 1.024 88 N CA 2.110 55.038 53.050 -0.203 0.000 0.726 88 N CB -0.989 37.285 38.487 -0.355 0.000 0.908 88 N HN 1.225 nan 8.380 nan 0.000 0.542 89 G N -2.466 106.356 108.800 0.037 0.000 2.148 89 G HA2 -0.314 3.695 3.960 0.081 0.000 0.254 89 G HA3 -0.314 3.695 3.960 0.081 0.000 0.254 89 G C -0.072 174.734 174.900 -0.157 0.000 0.981 89 G CA 0.336 45.403 45.100 -0.056 0.000 0.670 89 G HN 0.434 nan 8.290 nan 0.000 0.528 90 F N 0.185 120.254 119.950 0.197 0.000 2.546 90 F HA 0.712 5.292 4.527 0.089 0.000 0.320 90 F C 0.561 176.531 175.800 0.283 0.000 1.076 90 F CA -0.454 57.696 58.000 0.251 0.000 0.928 90 F CB 2.425 41.623 39.000 0.331 0.000 1.189 90 F HN -0.020 nan 8.300 nan 0.000 0.465 91 T N 1.075 115.712 114.554 0.139 0.000 2.885 91 T HA 0.494 4.893 4.350 0.081 0.000 0.285 91 T C -1.568 172.676 174.700 -0.759 0.000 1.019 91 T CA -0.592 61.326 62.100 -0.303 0.000 1.010 91 T CB 1.623 70.262 68.868 -0.382 0.000 1.022 91 T HN 0.728 nan 8.240 nan 0.000 0.466 92 C N 2.920 121.702 119.300 -0.863 0.000 2.446 92 C HA 0.545 5.053 4.460 0.081 0.000 0.329 92 C C -0.708 174.024 174.990 -0.430 0.000 1.166 92 C CA -0.541 57.961 59.018 -0.859 0.000 1.341 92 C CB 0.106 26.902 27.740 -1.574 0.000 1.970 92 C HN 0.977 nan 8.230 nan 0.000 0.452 93 E N 3.214 123.326 120.200 -0.146 0.000 2.175 93 E HA 0.662 5.061 4.350 0.081 0.000 0.278 93 E C -0.372 176.341 176.600 0.189 0.000 0.969 93 E CA -0.176 56.279 56.400 0.091 0.000 0.796 93 E CB 1.790 31.652 29.700 0.271 0.000 1.104 93 E HN 0.862 nan 8.360 nan 0.000 0.395 94 A N 3.497 126.386 122.820 0.114 0.000 2.449 94 A HA 0.563 4.932 4.320 0.081 0.000 0.302 94 A C -1.383 176.187 177.584 -0.024 0.000 1.048 94 A CA -0.659 51.395 52.037 0.029 0.000 0.708 94 A CB 1.669 20.645 19.000 -0.039 0.000 1.274 94 A HN 0.578 nan 8.150 nan 0.000 0.410 95 D N 0.814 121.100 120.400 -0.190 0.000 2.927 95 D HA 0.345 5.034 4.640 0.081 0.000 0.219 95 D C 0.485 176.700 176.300 -0.141 0.000 1.248 95 D CA -0.114 53.777 54.000 -0.182 0.000 0.861 95 D CB 2.230 42.871 40.800 -0.266 0.000 1.677 95 D HN 0.289 nan 8.370 nan 0.000 0.511 96 T N 2.429 116.956 114.554 -0.044 0.000 2.985 96 T HA 0.074 4.473 4.350 0.081 0.000 0.266 96 T C 1.422 176.186 174.700 0.107 0.000 1.076 96 T CA 0.204 62.319 62.100 0.025 0.000 1.135 96 T CB -0.154 68.723 68.868 0.015 0.000 0.890 96 T HN 0.566 nan 8.240 nan 0.000 0.480 97 L N -0.057 121.164 121.223 -0.004 0.000 4.001 97 L HA -0.248 4.141 4.340 0.081 0.000 0.413 97 L C 1.174 178.057 176.870 0.021 0.000 1.185 97 L CA 0.163 54.977 54.840 -0.044 0.000 0.963 97 L CB -2.442 39.504 42.059 -0.189 0.000 1.976 97 L HN 0.530 nan 8.230 nan 0.000 0.939 98 G N 0.095 108.916 108.800 0.034 0.000 2.321 98 G HA2 -0.385 3.624 3.960 0.081 0.000 0.287 98 G HA3 -0.385 3.624 3.960 0.081 0.000 0.287 98 G C 0.902 175.821 174.900 0.031 0.000 1.018 98 G CA 1.067 46.177 45.100 0.017 0.000 0.855 98 G HN 0.864 nan 8.290 nan 0.000 0.507 99 S N -1.813 113.939 115.700 0.087 0.000 2.522 99 S HA 0.097 4.616 4.470 0.081 0.000 0.227 99 S C 1.495 176.102 174.600 0.012 0.000 0.986 99 S CA 0.855 59.124 58.200 0.116 0.000 0.929 99 S CB -0.277 63.106 63.200 0.306 0.000 0.769 99 S HN 1.568 nan 8.310 nan 0.000 0.529 100 C N 1.147 120.437 119.300 -0.017 0.000 4.056 100 C HA 0.052 4.561 4.460 0.081 0.000 0.302 100 C C 1.555 176.461 174.990 -0.141 0.000 1.356 100 C CA 0.264 59.246 59.018 -0.059 0.000 2.074 100 C CB -2.540 25.172 27.740 -0.047 0.000 1.328 100 C HN 1.096 nan 8.230 nan 0.000 0.684 101 G N -2.464 106.222 108.800 -0.191 0.000 3.827 101 G HA2 0.175 4.184 3.960 0.081 0.000 0.218 101 G HA3 0.175 4.184 3.960 0.081 0.000 0.218 101 G C -0.452 174.185 174.900 -0.439 0.000 0.892 101 G CA 0.080 44.964 45.100 -0.360 0.000 0.857 101 G HN 0.444 nan 8.290 nan 0.000 0.508 102 Y N -0.404 119.819 120.300 -0.128 0.000 2.524 102 Y HA 0.774 5.372 4.550 0.081 0.000 0.344 102 Y C -0.265 175.418 175.900 -0.363 0.000 1.012 102 Y CA -1.505 56.421 58.100 -0.289 0.000 1.068 102 Y CB 2.411 40.607 38.460 -0.440 0.000 1.249 102 Y HN 0.175 nan 8.280 nan 0.000 0.468 103 V N 3.525 123.271 119.914 -0.280 0.000 2.524 103 V HA 0.485 4.654 4.120 0.081 0.000 0.297 103 V C -1.864 173.967 176.094 -0.438 0.000 1.035 103 V CA -0.798 61.334 62.300 -0.280 0.000 0.867 103 V CB 0.633 32.373 31.823 -0.139 0.000 1.004 103 V HN 0.643 nan 8.190 nan 0.000 0.426 104 Y N 7.295 127.437 120.300 -0.264 0.000 2.327 104 Y HA 0.680 5.280 4.550 0.083 0.000 0.336 104 Y C 0.623 176.370 175.900 -0.256 0.000 1.035 104 Y CA -0.424 57.471 58.100 -0.342 0.000 1.165 104 Y CB 1.237 39.208 38.460 -0.815 0.000 1.181 104 Y HN 0.708 nan 8.280 nan 0.000 0.494 105 I N 0.024 120.711 120.570 0.195 0.000 2.934 105 I HA 1.044 5.263 4.170 0.081 0.000 0.306 105 I C -1.203 175.178 176.117 0.441 0.000 1.110 105 I CA -1.317 60.154 61.300 0.286 0.000 1.019 105 I CB 2.568 40.642 38.000 0.123 0.000 1.227 105 I HN 0.545 nan 8.210 nan 0.000 0.434 106 A N 4.134 127.171 122.820 0.361 0.000 2.402 106 A HA 0.757 5.126 4.320 0.081 0.000 0.291 106 A C -1.317 176.359 177.584 0.152 0.000 1.051 106 A CA -0.541 51.683 52.037 0.312 0.000 0.716 106 A CB 1.666 20.851 19.000 0.309 0.000 1.223 106 A HN 0.548 nan 8.150 nan 0.000 0.425 107 V N 3.775 123.799 119.914 0.183 0.000 2.487 107 V HA 0.711 4.879 4.120 0.081 0.000 0.298 107 V C -0.825 175.463 176.094 0.324 0.000 1.028 107 V CA -0.379 61.940 62.300 0.032 0.000 0.860 107 V CB 0.788 32.665 31.823 0.090 0.000 0.991 107 V HN 0.938 nan 8.190 nan 0.000 0.427 108 Y N 3.941 124.468 120.300 0.379 0.000 2.655 108 Y HA 0.821 5.418 4.550 0.079 0.000 0.336 108 Y C -3.000 173.186 175.900 0.475 0.000 1.154 108 Y CA -3.349 55.042 58.100 0.485 0.000 1.055 108 Y CB 1.431 40.032 38.460 0.234 0.000 1.295 108 Y HN 0.385 nan 8.280 nan 0.000 0.465 109 P HA 0.079 nan 4.420 nan 0.000 0.271 109 P C -0.197 177.243 177.300 0.233 0.000 1.216 109 P CA 0.184 63.353 63.100 0.115 0.000 0.776 109 P CB 1.254 32.985 31.700 0.052 0.000 0.881 110 T N 0.000 114.618 114.554 0.107 0.000 3.816 110 T HA 0.000 4.399 4.350 0.081 0.000 0.228 110 T CA 0.000 62.222 62.100 0.204 0.000 1.349 110 T CB 0.000 68.975 68.868 0.179 0.000 0.612 110 T HN 0.000 nan 8.240 nan 0.000 0.658