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 3iu3_1_K DATA FIRST_RESID 1 DATA SEQUENCE ELcDDDPPEI PHATFKAMAY KEGTMLNcEc XXXXXRIKSG SLYMLcTGNS DATA SEQUENCE SHSSWDNQcQ cTSXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE PGHcREPPPW ENEATERIYH FVVGQMVYYQ CVQGYRALHR GPAESVcKMT DATA SEQUENCE HGKTRW 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.583 176.600 -0.029 0.000 1.382 1 E CA 0.000 56.377 56.400 -0.038 0.000 0.976 1 E CB 0.000 29.674 29.700 -0.043 0.000 0.812 2 L N 1.094 122.304 121.223 -0.021 0.000 2.295 2 L HA 0.444 4.784 4.340 -0.000 0.000 0.285 2 L C 0.212 177.176 176.870 0.157 0.000 1.035 2 L CA -1.096 53.760 54.840 0.026 0.000 0.806 2 L CB 1.537 43.477 42.059 -0.198 0.000 1.214 2 L HN 0.309 nan 8.230 nan 0.000 0.426 3 c N 2.817 121.551 118.600 0.222 0.000 2.663 3 c HA 0.004 4.574 4.570 -0.000 0.000 0.398 3 c C 1.257 175.507 174.090 0.266 0.000 1.356 3 c CA -0.500 55.940 56.329 0.185 0.000 1.629 3 c CB -0.868 41.714 42.510 0.119 0.000 2.402 3 c HN 0.720 nan 8.230 nan 0.000 0.598 4 D N 1.975 122.482 120.400 0.178 0.000 2.324 4 D HA 0.057 4.697 4.640 -0.000 0.000 0.235 4 D C 0.155 176.527 176.300 0.121 0.000 1.095 4 D CA 0.805 54.884 54.000 0.133 0.000 0.871 4 D CB 0.077 40.942 40.800 0.108 0.000 0.906 4 D HN 0.632 nan 8.370 nan 0.000 0.522 5 D N 0.230 120.760 120.400 0.216 0.000 2.350 5 D HA 0.190 4.830 4.640 -0.000 0.000 0.245 5 D C -0.958 175.621 176.300 0.466 0.000 1.036 5 D CA -0.593 53.587 54.000 0.299 0.000 0.848 5 D CB 1.635 42.634 40.800 0.333 0.000 1.307 5 D HN -0.336 nan 8.370 nan 0.000 0.469 6 D N 2.182 122.702 120.400 0.200 0.000 2.264 6 D HA 0.350 4.990 4.640 -0.000 0.000 0.249 6 D C -2.192 173.782 176.300 -0.542 0.000 1.070 6 D CA -1.439 52.550 54.000 -0.018 0.000 0.912 6 D CB 1.097 41.882 40.800 -0.025 0.000 1.193 6 D HN 0.150 nan 8.370 nan 0.000 0.427 7 P HA 0.148 nan 4.420 nan 0.000 0.267 7 P C -2.502 174.258 177.300 -0.901 0.000 1.200 7 P CA -0.867 61.229 63.100 -1.673 0.000 0.772 7 P CB -0.074 30.502 31.700 -1.873 0.000 0.855 8 P HA 0.075 nan 4.420 nan 0.000 0.271 8 P C -0.356 176.769 177.300 -0.292 0.000 1.216 8 P CA 0.303 63.220 63.100 -0.304 0.000 0.771 8 P CB 0.341 31.943 31.700 -0.163 0.000 0.864 9 E N 3.386 123.485 120.200 -0.169 0.000 1.941 9 E HA 0.202 4.552 4.350 -0.000 0.000 0.275 9 E C 0.080 176.656 176.600 -0.040 0.000 1.113 9 E CA -0.157 56.213 56.400 -0.050 0.000 0.878 9 E CB 0.205 29.909 29.700 0.005 0.000 1.070 9 E HN 0.428 nan 8.360 nan 0.000 0.399 10 I N 4.609 125.154 120.570 -0.042 0.000 2.365 10 I HA 0.169 4.339 4.170 -0.000 0.000 0.291 10 I C -1.969 174.148 176.117 -0.001 0.000 1.004 10 I CA -2.118 59.130 61.300 -0.087 0.000 1.311 10 I CB 0.908 38.742 38.000 -0.276 0.000 1.401 10 I HN 0.074 nan 8.210 nan 0.000 0.491 11 P HA -0.001 nan 4.420 nan 0.000 0.265 11 P C -0.322 177.073 177.300 0.157 0.000 1.193 11 P CA 0.352 63.491 63.100 0.066 0.000 0.765 11 P CB 0.170 31.940 31.700 0.116 0.000 0.823 12 H N -1.175 117.893 119.070 -0.004 0.000 2.862 12 H HA -0.152 4.404 4.556 -0.000 0.000 0.290 12 H C -0.036 175.310 175.328 0.029 0.000 1.211 12 H CA 0.865 56.912 56.048 -0.002 0.000 1.140 12 H CB -1.560 28.181 29.762 -0.035 0.000 1.341 12 H HN 0.602 nan 8.280 nan 0.000 0.392 13 A N 0.719 123.618 122.820 0.132 0.000 2.449 13 A HA 0.607 4.927 4.320 -0.000 0.000 0.302 13 A C 0.018 177.741 177.584 0.231 0.000 1.048 13 A CA 0.030 52.179 52.037 0.185 0.000 0.708 13 A CB 2.414 21.516 19.000 0.170 0.000 1.274 13 A HN 0.195 nan 8.150 nan 0.000 0.410 14 T N 1.912 116.605 114.554 0.231 0.000 2.809 14 T HA 0.627 4.977 4.350 -0.000 0.000 0.284 14 T C -0.970 173.834 174.700 0.174 0.000 0.992 14 T CA -0.461 61.724 62.100 0.143 0.000 0.957 14 T CB -0.226 68.656 68.868 0.024 0.000 0.942 14 T HN 0.987 nan 8.240 nan 0.000 0.439 15 F N 2.785 122.744 119.950 0.016 0.000 2.415 15 F HA 0.910 5.437 4.527 -0.000 0.000 0.348 15 F C -0.314 175.419 175.800 -0.112 0.000 1.119 15 F CA -1.167 56.709 58.000 -0.207 0.000 1.069 15 F CB 0.917 39.629 39.000 -0.480 0.000 1.124 15 F HN 0.305 nan 8.300 nan 0.000 0.472 16 K N 2.599 122.968 120.400 -0.051 0.000 2.501 16 K HA 0.755 5.075 4.320 -0.000 0.000 0.252 16 K C -1.066 175.504 176.600 -0.049 0.000 0.934 16 K CA -0.693 55.582 56.287 -0.021 0.000 0.797 16 K CB 2.294 34.801 32.500 0.011 0.000 1.270 16 K HN 0.905 nan 8.250 nan 0.000 0.431 17 A N 3.407 126.149 122.820 -0.129 0.000 2.327 17 A HA 0.332 4.652 4.320 -0.000 0.000 0.283 17 A C 0.736 178.171 177.584 -0.248 0.000 1.127 17 A CA -0.337 51.513 52.037 -0.311 0.000 0.810 17 A CB 0.497 19.133 19.000 -0.606 0.000 1.066 17 A HN 0.999 nan 8.150 nan 0.000 0.492 18 M N 1.662 121.201 119.600 -0.102 0.000 2.216 18 M HA 0.173 4.653 4.480 -0.000 0.000 0.264 18 M C 0.779 177.036 176.300 -0.071 0.000 1.080 18 M CA 1.602 56.890 55.300 -0.020 0.000 1.153 18 M CB 0.054 32.697 32.600 0.070 0.000 1.356 18 M HN 0.779 nan 8.290 nan 0.000 0.432 19 A N -0.139 122.597 122.820 -0.139 0.000 2.343 19 A HA 0.552 4.872 4.320 -0.000 0.000 0.308 19 A C -1.837 175.716 177.584 -0.052 0.000 1.092 19 A CA -0.600 51.408 52.037 -0.048 0.000 0.751 19 A CB 0.314 19.260 19.000 -0.089 0.000 1.203 19 A HN 0.403 nan 8.150 nan 0.000 0.452 20 Y N 1.705 122.140 120.300 0.225 0.000 2.336 20 Y HA 0.342 4.892 4.550 -0.000 0.000 0.335 20 Y C 0.892 176.898 175.900 0.177 0.000 1.046 20 Y CA 0.210 58.446 58.100 0.226 0.000 1.198 20 Y CB 1.143 39.757 38.460 0.257 0.000 1.182 20 Y HN 0.691 nan 8.280 nan 0.000 0.502 21 K N 2.192 122.760 120.400 0.280 0.000 2.295 21 K HA 0.038 4.358 4.320 -0.000 0.000 0.270 21 K C -0.159 176.367 176.600 -0.123 0.000 1.011 21 K CA -0.435 55.842 56.287 -0.016 0.000 0.953 21 K CB 0.515 33.018 32.500 0.006 0.000 0.956 21 K HN 0.702 nan 8.250 nan 0.000 0.477 22 E N 1.406 121.452 120.200 -0.257 0.000 2.383 22 E HA -0.005 4.345 4.350 -0.000 0.000 0.257 22 E C 0.284 176.787 176.600 -0.161 0.000 1.079 22 E CA 0.943 57.211 56.400 -0.220 0.000 0.934 22 E CB -0.047 29.526 29.700 -0.211 0.000 0.978 22 E HN 0.824 nan 8.360 nan 0.000 0.462 23 G N 3.121 111.821 108.800 -0.167 0.000 2.273 23 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.162 23 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.162 23 G C 0.236 175.072 174.900 -0.107 0.000 1.006 23 G CA -0.115 44.911 45.100 -0.124 0.000 0.704 23 G HN 0.548 nan 8.290 nan 0.000 0.487 24 T N 1.970 116.466 114.554 -0.095 0.000 2.919 24 T HA 0.567 4.917 4.350 -0.000 0.000 0.302 24 T C 0.392 175.121 174.700 0.049 0.000 1.031 24 T CA 0.543 62.650 62.100 0.011 0.000 1.127 24 T CB 1.255 70.195 68.868 0.120 0.000 0.952 24 T HN 0.221 nan 8.240 nan 0.000 0.540 25 M N 3.240 122.886 119.600 0.078 0.000 2.243 25 M HA 0.430 4.910 4.480 -0.000 0.000 0.324 25 M C -1.068 175.350 176.300 0.196 0.000 1.031 25 M CA -0.895 54.439 55.300 0.057 0.000 0.949 25 M CB 1.628 34.046 32.600 -0.304 0.000 1.615 25 M HN 0.365 nan 8.290 nan 0.000 0.430 26 L N 5.319 126.702 121.223 0.266 0.000 2.294 26 L HA 0.457 4.797 4.340 -0.000 0.000 0.283 26 L C -0.466 176.442 176.870 0.063 0.000 1.015 26 L CA -0.045 54.837 54.840 0.071 0.000 0.831 26 L CB 0.721 42.720 42.059 -0.100 0.000 1.217 26 L HN 0.605 nan 8.230 nan 0.000 0.420 27 N N 3.738 122.464 118.700 0.042 0.000 2.479 27 N HA 0.096 4.836 4.740 -0.000 0.000 0.257 27 N C -0.992 174.541 175.510 0.038 0.000 1.232 27 N CA 0.042 53.142 53.050 0.082 0.000 0.920 27 N CB 0.622 39.151 38.487 0.071 0.000 1.105 27 N HN 0.607 nan 8.380 nan 0.000 0.444 28 c N 2.266 120.853 118.600 -0.021 0.000 2.225 28 c HA 0.364 4.934 4.570 -0.000 0.000 0.323 28 c C 0.145 174.245 174.090 0.017 0.000 1.164 28 c CA -0.643 55.610 56.329 -0.128 0.000 1.565 28 c CB -1.017 41.219 42.510 -0.456 0.000 2.124 28 c HN 0.633 nan 8.230 nan 0.000 0.461 29 E N 1.092 121.409 120.200 0.196 0.000 2.336 29 E HA 0.757 5.107 4.350 -0.000 0.000 0.267 29 E C -0.698 176.024 176.600 0.202 0.000 0.906 29 E CA -0.527 55.958 56.400 0.142 0.000 0.781 29 E CB 1.966 31.717 29.700 0.085 0.000 1.261 29 E HN 0.798 nan 8.360 nan 0.000 0.436 37 I N 3.401 123.957 120.570 -0.024 0.000 4.891 37 I HA -0.369 3.801 4.170 -0.000 0.000 0.126 37 I C 0.506 176.592 176.117 -0.052 0.000 1.208 37 I CA 1.193 62.462 61.300 -0.051 0.000 2.657 37 I CB -0.029 37.919 38.000 -0.088 0.000 1.997 37 I HN 0.841 nan 8.210 nan 0.000 0.324 38 K N 3.241 123.617 120.400 -0.041 0.000 2.293 38 K HA 0.007 4.327 4.320 -0.000 0.000 0.198 38 K C 1.609 178.180 176.600 -0.048 0.000 1.066 38 K CA 0.976 57.240 56.287 -0.039 0.000 1.070 38 K CB -0.132 32.351 32.500 -0.028 0.000 1.374 38 K HN 0.614 nan 8.250 nan 0.000 0.461 39 S N -0.648 115.027 115.700 -0.042 0.000 2.287 39 S HA -0.282 4.188 4.470 -0.000 0.000 0.522 39 S C 0.800 175.367 174.600 -0.056 0.000 0.946 39 S CA 1.802 59.975 58.200 -0.045 0.000 3.250 39 S CB -1.245 61.927 63.200 -0.046 0.000 2.279 39 S HN 0.857 nan 8.310 nan 0.000 0.548 40 G N -1.724 107.033 108.800 -0.071 0.000 2.548 40 G HA2 0.511 4.471 3.960 -0.000 0.000 0.301 40 G HA3 0.511 4.471 3.960 -0.000 0.000 0.301 40 G C -0.628 174.201 174.900 -0.117 0.000 1.349 40 G CA 0.589 45.636 45.100 -0.089 0.000 0.792 40 G HN 1.452 nan 8.290 nan 0.000 0.481 41 S N -1.495 114.118 115.700 -0.146 0.000 3.488 41 S HA -0.111 4.358 4.470 -0.000 0.000 0.820 41 S C 0.363 174.836 174.600 -0.212 0.000 0.493 41 S CA 0.547 58.635 58.200 -0.188 0.000 1.476 41 S CB -1.400 61.690 63.200 -0.183 0.000 0.932 41 S HN 1.083 nan 8.310 nan 0.000 1.058 42 L N 4.474 125.533 121.223 -0.273 0.000 2.228 42 L HA 0.457 4.797 4.340 -0.000 0.000 0.196 42 L C 1.006 177.769 176.870 -0.178 0.000 1.162 42 L CA 1.075 55.771 54.840 -0.240 0.000 0.801 42 L CB -0.222 41.656 42.059 -0.302 0.000 0.983 42 L HN 0.877 nan 8.230 nan 0.000 0.471 43 Y N -2.433 117.827 120.300 -0.067 0.000 2.686 43 Y HA 0.774 5.324 4.550 -0.000 0.000 0.330 43 Y C -0.656 175.228 175.900 -0.027 0.000 1.082 43 Y CA -2.202 55.865 58.100 -0.055 0.000 1.158 43 Y CB 0.692 39.157 38.460 0.008 0.000 1.333 43 Y HN -0.148 nan 8.280 nan 0.000 0.519 44 M N 2.113 121.943 119.600 0.383 0.000 2.311 44 M HA 0.420 4.900 4.480 -0.000 0.000 0.325 44 M C -1.708 174.960 176.300 0.614 0.000 1.061 44 M CA -0.777 54.758 55.300 0.392 0.000 0.957 44 M CB 2.093 34.823 32.600 0.216 0.000 1.646 44 M HN 0.657 nan 8.290 nan 0.000 0.434 45 L N 3.951 125.453 121.223 0.465 0.000 2.282 45 L HA 0.469 4.809 4.340 -0.000 0.000 0.288 45 L C -0.781 176.074 176.870 -0.026 0.000 1.033 45 L CA -0.269 54.707 54.840 0.227 0.000 0.807 45 L CB 1.323 43.485 42.059 0.172 0.000 1.209 45 L HN 0.898 nan 8.230 nan 0.000 0.423 46 c N 5.130 123.438 118.600 -0.486 0.000 2.416 46 c HA 0.701 5.271 4.570 -0.000 0.000 0.355 46 c C 0.388 174.248 174.090 -0.382 0.000 1.211 46 c CA 0.198 56.018 56.329 -0.848 0.000 1.699 46 c CB -1.466 40.261 42.510 -1.305 0.000 2.310 46 c HN 0.976 nan 8.230 nan 0.000 0.539 47 T N 3.192 117.596 114.554 -0.250 0.000 2.802 47 T HA 0.824 5.174 4.350 -0.000 0.000 0.311 47 T C -0.432 174.217 174.700 -0.085 0.000 1.405 47 T CA 0.399 62.416 62.100 -0.139 0.000 1.016 47 T CB 1.578 70.397 68.868 -0.081 0.000 1.352 47 T HN 1.394 nan 8.240 nan 0.000 0.498 48 G N 1.597 110.366 108.800 -0.051 0.000 2.451 48 G HA2 0.459 4.419 3.960 -0.000 0.000 0.292 48 G HA3 0.459 4.419 3.960 -0.000 0.000 0.292 48 G C -1.009 173.892 174.900 0.002 0.000 1.427 48 G CA -0.324 44.770 45.100 -0.008 0.000 0.792 48 G HN 1.047 nan 8.290 nan 0.000 0.498 49 N N -1.443 117.274 118.700 0.028 0.000 2.328 49 N HA 0.299 5.039 4.740 -0.000 0.000 0.277 49 N C 1.890 177.420 175.510 0.032 0.000 1.286 49 N CA 0.742 53.807 53.050 0.025 0.000 0.949 49 N CB 0.483 38.985 38.487 0.026 0.000 1.136 49 N HN 0.747 nan 8.380 nan 0.000 0.550 50 S N -1.958 113.759 115.700 0.027 0.000 2.419 50 S HA -0.202 4.268 4.470 -0.000 0.000 0.235 50 S C 1.475 176.092 174.600 0.028 0.000 1.019 50 S CA 1.264 59.475 58.200 0.020 0.000 0.982 50 S CB -1.043 62.166 63.200 0.016 0.000 0.789 50 S HN 0.732 nan 8.310 nan 0.000 0.490 51 S N -0.662 115.079 115.700 0.068 0.000 2.526 51 S HA 0.333 4.803 4.470 -0.000 0.000 0.220 51 S C 0.429 175.033 174.600 0.007 0.000 1.017 51 S CA -0.690 57.548 58.200 0.063 0.000 0.930 51 S CB -0.137 63.139 63.200 0.126 0.000 0.856 51 S HN 0.628 nan 8.310 nan 0.000 0.497 52 H N 0.267 119.334 119.070 -0.004 0.000 2.907 52 H HA 0.727 5.283 4.556 -0.000 0.000 0.361 52 H C -1.079 174.239 175.328 -0.017 0.000 1.194 52 H CA -0.669 55.378 56.048 -0.001 0.000 1.152 52 H CB 2.263 32.027 29.762 0.004 0.000 1.867 52 H HN 0.171 nan 8.280 nan 0.000 0.561 53 S N 0.380 116.146 115.700 0.109 0.000 2.546 53 S HA 0.455 4.925 4.470 -0.000 0.000 0.272 53 S C -0.998 173.625 174.600 0.040 0.000 1.140 53 S CA -0.656 57.558 58.200 0.023 0.000 0.920 53 S CB 2.467 65.652 63.200 -0.025 0.000 1.083 53 S HN 0.594 nan 8.310 nan 0.000 0.476 54 S N 0.643 116.323 115.700 -0.033 0.000 2.587 54 S HA 0.648 5.118 4.470 -0.000 0.000 0.269 54 S C -2.188 172.362 174.600 -0.085 0.000 1.154 54 S CA -0.760 57.449 58.200 0.014 0.000 0.824 54 S CB 0.499 63.751 63.200 0.087 0.000 1.118 54 S HN 0.595 nan 8.310 nan 0.000 0.462 55 W N 2.286 123.623 121.300 0.061 0.000 2.316 55 W HA 0.343 5.003 4.660 -0.000 0.000 0.311 55 W C 1.249 177.788 176.519 0.033 0.000 1.217 55 W CA -0.072 57.303 57.345 0.049 0.000 1.199 55 W CB 0.710 30.200 29.460 0.050 0.000 1.202 55 W HN 0.863 nan 8.180 nan 0.000 0.528 56 D N 1.461 122.006 120.400 0.241 0.000 2.085 56 D HA -0.100 4.540 4.640 -0.000 0.000 0.199 56 D C -0.060 176.303 176.300 0.105 0.000 0.981 56 D CA 1.384 55.463 54.000 0.132 0.000 0.834 56 D CB 0.153 41.011 40.800 0.097 0.000 0.992 56 D HN 0.443 nan 8.370 nan 0.000 0.457 57 N N -0.718 118.045 118.700 0.105 0.000 2.518 57 N HA 0.357 5.097 4.740 -0.000 0.000 0.284 57 N C -0.652 174.847 175.510 -0.019 0.000 1.230 57 N CA -0.629 52.430 53.050 0.016 0.000 0.941 57 N CB 1.468 39.929 38.487 -0.043 0.000 1.219 57 N HN -0.025 nan 8.380 nan 0.000 0.560 58 Q N 0.268 120.021 119.800 -0.078 0.000 2.345 58 Q HA 0.540 4.880 4.340 -0.000 0.000 0.268 58 Q C -1.389 174.470 176.000 -0.235 0.000 1.054 58 Q CA -0.664 55.062 55.803 -0.127 0.000 0.835 58 Q CB 2.312 31.005 28.738 -0.074 0.000 1.339 58 Q HN 0.503 nan 8.270 nan 0.000 0.447 59 c N 2.268 120.639 118.600 -0.382 0.000 2.340 59 c HA 0.397 4.967 4.570 -0.000 0.000 0.323 59 c C -0.046 173.739 174.090 -0.509 0.000 1.260 59 c CA -0.645 55.334 56.329 -0.583 0.000 1.464 59 c CB 0.897 42.754 42.510 -1.088 0.000 2.156 59 c HN 0.824 nan 8.230 nan 0.000 0.476 60 Q N 0.611 120.230 119.800 -0.302 0.000 2.199 60 Q HA 0.795 5.135 4.340 -0.000 0.000 0.205 60 Q C -0.516 175.423 176.000 -0.102 0.000 1.001 60 Q CA -0.464 55.252 55.803 -0.145 0.000 1.019 60 Q CB 1.454 30.141 28.738 -0.085 0.000 1.132 60 Q HN 0.786 nan 8.270 nan 0.000 0.530 61 c N -1.194 117.407 118.600 0.002 0.000 3.312 61 c HA 0.629 5.199 4.570 -0.000 0.000 0.332 61 c C -0.151 173.958 174.090 0.032 0.000 1.340 61 c CA -0.343 56.009 56.329 0.038 0.000 1.265 61 c CB 1.955 44.546 42.510 0.134 0.000 1.563 61 c HN 1.015 nan 8.230 nan 0.000 0.471 62 T N -0.248 114.321 114.554 0.026 0.000 2.567 62 T HA 0.687 5.037 4.350 -0.000 0.000 0.200 62 T C -0.564 174.146 174.700 0.018 0.000 0.771 62 T CA -0.154 61.956 62.100 0.018 0.000 1.389 62 T CB 0.749 69.621 68.868 0.006 0.000 1.847 62 T HN 0.867 nan 8.240 nan 0.000 0.433 102 G N -0.173 108.680 108.800 0.087 0.000 2.421 102 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.188 102 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.188 102 G C -0.196 174.663 174.900 -0.068 0.000 1.001 102 G CA 0.009 45.136 45.100 0.045 0.000 0.693 102 G HN 0.650 nan 8.290 nan 0.000 0.479 103 H N -0.675 118.387 119.070 -0.013 0.000 2.771 103 H HA 0.749 5.305 4.556 -0.000 0.000 0.367 103 H C 0.045 175.377 175.328 0.006 0.000 1.172 103 H CA -0.244 55.802 56.048 -0.003 0.000 1.186 103 H CB 1.409 31.187 29.762 0.025 0.000 1.790 103 H HN 0.321 nan 8.280 nan 0.000 0.556 104 c N 1.311 119.981 118.600 0.116 0.000 2.398 104 c HA 0.481 5.051 4.570 -0.000 0.000 0.364 104 c C 0.541 174.832 174.090 0.336 0.000 1.219 104 c CA -0.741 55.648 56.329 0.100 0.000 2.312 104 c CB 0.288 42.631 42.510 -0.279 0.000 2.428 104 c HN 0.699 nan 8.230 nan 0.000 0.564 105 R N 0.882 121.606 120.500 0.373 0.000 2.500 105 R HA 0.322 4.662 4.340 -0.000 0.000 0.275 105 R C 0.021 176.665 176.300 0.572 0.000 1.051 105 R CA -0.428 55.914 56.100 0.403 0.000 1.088 105 R CB 0.640 31.101 30.300 0.268 0.000 1.063 105 R HN 0.730 nan 8.270 nan 0.000 0.511 106 E N 3.662 124.165 120.200 0.505 0.000 2.480 106 E HA -0.002 4.348 4.350 -0.000 0.000 0.258 106 E C -1.828 174.867 176.600 0.158 0.000 0.984 106 E CA -1.273 55.369 56.400 0.403 0.000 0.930 106 E CB 0.500 30.450 29.700 0.416 0.000 0.936 106 E HN 0.235 nan 8.360 nan 0.000 0.466 107 P HA 0.135 nan 4.420 nan 0.000 0.271 107 P C -2.539 174.719 177.300 -0.070 0.000 1.216 107 P CA -1.300 61.661 63.100 -0.232 0.000 0.776 107 P CB 0.285 31.579 31.700 -0.676 0.000 0.881 108 P HA 0.241 nan 4.420 nan 0.000 0.271 108 P C -2.433 174.873 177.300 0.011 0.000 1.216 108 P CA -1.349 61.758 63.100 0.011 0.000 0.771 108 P CB -0.864 30.857 31.700 0.036 0.000 0.864 109 P HA 0.005 nan 4.420 nan 0.000 0.265 109 P C -0.303 176.954 177.300 -0.071 0.000 1.193 109 P CA 0.114 63.093 63.100 -0.201 0.000 0.765 109 P CB 0.098 31.663 31.700 -0.225 0.000 0.823 110 W N 2.237 123.489 121.300 -0.080 0.000 2.353 110 W HA 0.442 5.102 4.660 0.000 0.000 0.377 110 W C 1.197 177.684 176.519 -0.054 0.000 1.375 110 W CA -0.747 56.559 57.345 -0.066 0.000 1.503 110 W CB -0.156 29.259 29.460 -0.075 0.000 1.345 110 W HN 0.386 nan 8.180 nan 0.000 0.683 111 E N 0.185 120.535 120.200 0.251 0.000 2.097 111 E HA -0.231 4.118 4.350 -0.000 0.000 0.196 111 E C -0.040 176.582 176.600 0.036 0.000 1.000 111 E CA 1.290 57.755 56.400 0.109 0.000 0.804 111 E CB -0.140 29.632 29.700 0.120 0.000 0.740 111 E HN 0.285 nan 8.360 nan 0.000 0.454 112 N N 0.595 119.352 118.700 0.096 0.000 2.533 112 N HA 0.109 4.849 4.740 -0.000 0.000 0.289 112 N C -1.712 173.748 175.510 -0.083 0.000 1.103 112 N CA -0.101 52.944 53.050 -0.009 0.000 0.877 112 N CB 1.547 40.067 38.487 0.054 0.000 1.419 112 N HN 0.106 nan 8.380 nan 0.000 0.517 113 E N 0.989 121.009 120.200 -0.301 0.000 2.291 113 E HA 0.740 5.090 4.350 -0.000 0.000 0.276 113 E C -1.354 175.095 176.600 -0.252 0.000 0.896 113 E CA -1.137 55.041 56.400 -0.369 0.000 0.774 113 E CB 1.552 30.650 29.700 -1.004 0.000 1.227 113 E HN 0.339 nan 8.360 nan 0.000 0.413 114 A N 3.017 125.749 122.820 -0.145 0.000 2.282 114 A HA 0.817 5.137 4.320 -0.000 0.000 0.319 114 A C 0.356 177.869 177.584 -0.118 0.000 1.121 114 A CA 0.299 52.270 52.037 -0.111 0.000 0.836 114 A CB 0.530 19.494 19.000 -0.060 0.000 1.146 114 A HN 0.926 nan 8.150 nan 0.000 0.494 115 T N -0.085 114.409 114.554 -0.100 0.000 0.541 115 T HA -0.164 4.186 4.350 -0.000 0.000 0.774 115 T C -0.114 174.517 174.700 -0.114 0.000 0.992 115 T CA 0.892 62.939 62.100 -0.088 0.000 4.077 115 T CB -1.076 67.757 68.868 -0.059 0.000 2.303 115 T HN 0.901 nan 8.240 nan 0.000 0.398 116 E N 1.681 121.821 120.200 -0.101 0.000 2.373 116 E HA 0.305 4.655 4.350 -0.000 0.000 0.267 116 E C 0.360 176.889 176.600 -0.119 0.000 1.032 116 E CA -0.261 56.067 56.400 -0.119 0.000 0.889 116 E CB 0.395 30.011 29.700 -0.140 0.000 0.984 116 E HN 0.408 nan 8.360 nan 0.000 0.425 117 R N 1.679 122.076 120.500 -0.171 0.000 2.537 117 R HA 0.155 4.495 4.340 -0.000 0.000 0.280 117 R C 0.215 176.355 176.300 -0.267 0.000 1.058 117 R CA -0.014 55.895 56.100 -0.317 0.000 1.057 117 R CB 0.170 30.092 30.300 -0.631 0.000 0.973 117 R HN 0.441 nan 8.270 nan 0.000 0.438 118 I N 4.931 125.372 120.570 -0.215 0.000 2.260 118 I HA 0.067 4.237 4.170 -0.000 0.000 0.297 118 I C -0.264 175.758 176.117 -0.158 0.000 1.143 118 I CA -0.115 61.127 61.300 -0.097 0.000 1.271 118 I CB -0.280 37.699 38.000 -0.034 0.000 1.461 118 I HN 0.410 nan 8.210 nan 0.000 0.530 119 Y N 3.560 123.814 120.300 -0.077 0.000 2.295 119 Y HA 0.203 4.753 4.550 -0.000 0.000 0.331 119 Y C 0.542 176.319 175.900 -0.205 0.000 1.311 119 Y CA -0.235 57.708 58.100 -0.261 0.000 1.430 119 Y CB 0.515 38.525 38.460 -0.749 0.000 1.339 119 Y HN 0.386 nan 8.280 nan 0.000 0.552 120 H N 1.639 120.666 119.070 -0.072 0.000 2.786 120 H HA 0.344 4.900 4.556 -0.000 0.000 0.284 120 H C -1.178 174.143 175.328 -0.012 0.000 1.104 120 H CA -0.699 55.343 56.048 -0.009 0.000 1.339 120 H CB 0.093 29.844 29.762 -0.017 0.000 1.427 120 H HN 0.458 nan 8.280 nan 0.000 0.497 121 F N 2.826 123.052 119.950 0.460 0.000 2.403 121 F HA 0.177 4.704 4.527 0.000 0.000 0.320 121 F C 0.677 176.600 175.800 0.204 0.000 1.176 121 F CA -0.451 57.746 58.000 0.329 0.000 1.206 121 F CB 0.657 39.882 39.000 0.375 0.000 1.235 121 F HN 0.204 nan 8.300 nan 0.000 0.565 122 V N 0.109 120.206 119.914 0.305 0.000 2.975 122 V HA 0.568 4.688 4.120 -0.000 0.000 0.318 122 V C -0.374 175.737 176.094 0.028 0.000 1.077 122 V CA -1.131 61.236 62.300 0.112 0.000 1.000 122 V CB 1.567 33.411 31.823 0.035 0.000 1.066 122 V HN 0.589 nan 8.190 nan 0.000 0.452 123 V N 4.454 124.345 119.914 -0.038 0.000 2.617 123 V HA 0.489 4.609 4.120 -0.000 0.000 0.304 123 V C 1.493 177.522 176.094 -0.108 0.000 1.040 123 V CA 1.834 64.068 62.300 -0.110 0.000 1.149 123 V CB 0.077 31.841 31.823 -0.097 0.000 0.914 123 V HN 2.244 nan 8.190 nan 0.000 0.487 124 G N 3.862 112.563 108.800 -0.165 0.000 2.176 124 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.232 124 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.232 124 G C 0.218 175.049 174.900 -0.116 0.000 0.986 124 G CA 0.211 45.235 45.100 -0.127 0.000 0.643 124 G HN 0.776 nan 8.290 nan 0.000 0.522 125 Q N 0.149 119.862 119.800 -0.146 0.000 2.327 125 Q HA 0.640 4.980 4.340 -0.000 0.000 0.254 125 Q C 0.079 175.944 176.000 -0.226 0.000 0.952 125 Q CA -0.006 55.730 55.803 -0.112 0.000 0.884 125 Q CB 1.150 29.892 28.738 0.007 0.000 1.224 125 Q HN 0.586 nan 8.270 nan 0.000 0.422 126 M N 4.095 123.561 119.600 -0.223 0.000 2.197 126 M HA 0.400 4.880 4.480 -0.000 0.000 0.301 126 M C -1.139 174.858 176.300 -0.505 0.000 0.987 126 M CA -0.767 54.344 55.300 -0.315 0.000 0.921 126 M CB 1.383 33.793 32.600 -0.316 0.000 1.569 126 M HN 0.362 nan 8.290 nan 0.000 0.431 127 V N 2.174 121.794 119.914 -0.490 0.000 2.975 127 V HA 0.670 4.790 4.120 -0.000 0.000 0.318 127 V C -1.630 174.020 176.094 -0.739 0.000 1.077 127 V CA -0.508 61.446 62.300 -0.576 0.000 1.000 127 V CB 1.693 33.271 31.823 -0.407 0.000 1.066 127 V HN 0.858 nan 8.190 nan 0.000 0.452 128 Y N 0.839 121.003 120.300 -0.226 0.000 2.409 128 Y HA 0.671 5.221 4.550 0.000 0.000 0.343 128 Y C -0.596 175.190 175.900 -0.191 0.000 0.973 128 Y CA -0.648 57.350 58.100 -0.169 0.000 1.064 128 Y CB 1.853 40.276 38.460 -0.062 0.000 1.207 128 Y HN 0.645 nan 8.280 nan 0.000 0.452 129 Y N 1.724 122.149 120.300 0.208 0.000 2.299 129 Y HA 0.408 4.958 4.550 -0.000 0.000 0.326 129 Y C 0.080 176.057 175.900 0.128 0.000 1.164 129 Y CA -0.523 57.670 58.100 0.156 0.000 1.234 129 Y CB 0.993 39.519 38.460 0.109 0.000 1.219 129 Y HN 0.412 nan 8.280 nan 0.000 0.497 130 Q N 1.559 121.513 119.800 0.256 0.000 2.347 130 Q HA 0.413 4.753 4.340 -0.000 0.000 0.271 130 Q C -1.496 174.593 176.000 0.148 0.000 1.064 130 Q CA -0.816 55.086 55.803 0.163 0.000 0.800 130 Q CB 2.439 31.241 28.738 0.108 0.000 1.304 130 Q HN 0.703 nan 8.270 nan 0.000 0.438 131 C N 2.691 122.065 119.300 0.122 0.000 2.373 131 C HA 0.355 4.815 4.460 -0.000 0.000 0.354 131 C C 0.194 175.243 174.990 0.098 0.000 1.249 131 C CA -0.411 58.674 59.018 0.111 0.000 1.784 131 C CB -0.357 27.441 27.740 0.097 0.000 2.408 131 C HN 0.473 nan 8.230 nan 0.000 0.542 132 V N 6.510 126.482 119.914 0.097 0.000 2.311 132 V HA 0.243 4.363 4.120 -0.000 0.000 0.275 132 V C 0.479 176.629 176.094 0.094 0.000 1.022 132 V CA 0.166 62.515 62.300 0.081 0.000 0.830 132 V CB 0.662 32.520 31.823 0.059 0.000 1.012 132 V HN 1.099 nan 8.190 nan 0.000 0.452 133 Q N 2.200 122.063 119.800 0.104 0.000 2.223 133 Q HA -0.211 4.129 4.340 -0.000 0.000 0.150 133 Q C 1.113 177.192 176.000 0.133 0.000 0.715 133 Q CA 1.637 57.517 55.803 0.128 0.000 1.376 133 Q CB -1.177 27.622 28.738 0.102 0.000 1.373 133 Q HN 0.979 nan 8.270 nan 0.000 0.940 134 G N 0.657 109.510 108.800 0.087 0.000 2.351 134 G HA2 0.401 4.361 3.960 -0.000 0.000 0.287 134 G HA3 0.401 4.361 3.960 -0.000 0.000 0.287 134 G C -0.529 174.321 174.900 -0.083 0.000 1.159 134 G CA -0.142 44.904 45.100 -0.089 0.000 0.929 134 G HN 0.261 nan 8.290 nan 0.000 0.435 135 Y N 1.384 121.667 120.300 -0.028 0.000 2.454 135 Y HA 0.663 5.213 4.550 0.000 0.000 0.345 135 Y C 0.464 176.343 175.900 -0.035 0.000 0.970 135 Y CA -1.678 56.411 58.100 -0.019 0.000 1.204 135 Y CB 0.514 38.966 38.460 -0.013 0.000 1.122 135 Y HN 0.625 nan 8.280 nan 0.000 0.514 136 R N 1.870 122.415 120.500 0.075 0.000 2.508 136 R HA 0.853 5.193 4.340 -0.000 0.000 0.283 136 R C -1.553 174.787 176.300 0.066 0.000 1.120 136 R CA -0.997 55.132 56.100 0.049 0.000 0.958 136 R CB 1.293 31.584 30.300 -0.015 0.000 1.215 136 R HN 0.696 nan 8.270 nan 0.000 0.427 137 A N 3.882 126.737 122.820 0.058 0.000 2.897 137 A HA 0.178 4.498 4.320 -0.000 0.000 0.230 137 A C 0.624 178.221 177.584 0.022 0.000 0.896 137 A CA -0.504 51.569 52.037 0.060 0.000 1.114 137 A CB -0.015 19.021 19.000 0.060 0.000 1.230 137 A HN 0.786 nan 8.150 nan 0.000 0.481 138 L N -2.470 118.735 121.223 -0.031 0.000 2.201 138 L HA 0.170 4.510 4.340 -0.000 0.000 0.212 138 L C 0.599 177.352 176.870 -0.194 0.000 1.105 138 L CA 1.234 55.995 54.840 -0.131 0.000 0.775 138 L CB -0.847 41.089 42.059 -0.204 0.000 0.913 138 L HN 0.404 nan 8.230 nan 0.000 0.440 139 H N 1.442 120.519 119.070 0.011 0.000 2.864 139 H HA 0.185 4.741 4.556 -0.000 0.000 0.281 139 H C 0.768 176.108 175.328 0.020 0.000 1.093 139 H CA 0.110 56.167 56.048 0.015 0.000 1.453 139 H CB 1.276 31.048 29.762 0.016 0.000 1.462 139 H HN 0.318 nan 8.280 nan 0.000 0.480 140 R N 2.977 123.539 120.500 0.104 0.000 2.055 140 R HA -0.004 4.336 4.340 -0.000 0.000 0.228 140 R C 0.846 177.189 176.300 0.071 0.000 1.143 140 R CA 0.850 56.990 56.100 0.067 0.000 0.945 140 R CB -0.149 30.174 30.300 0.038 0.000 0.841 140 R HN 0.595 nan 8.270 nan 0.000 0.429 141 G N 2.472 111.316 108.800 0.074 0.000 2.356 141 G HA2 0.368 4.328 3.960 -0.000 0.000 0.300 141 G HA3 0.368 4.328 3.960 -0.000 0.000 0.300 141 G C -2.359 172.586 174.900 0.076 0.000 1.107 141 G CA -1.074 44.062 45.100 0.060 0.000 0.960 141 G HN 0.331 nan 8.290 nan 0.000 0.418 142 P HA 0.564 nan 4.420 nan 0.000 0.291 142 P C -0.613 176.772 177.300 0.141 0.000 1.340 142 P CA -0.422 62.740 63.100 0.104 0.000 0.799 142 P CB 1.705 33.467 31.700 0.103 0.000 0.917 143 A N 2.430 125.333 122.820 0.138 0.000 2.667 143 A HA 0.534 4.854 4.320 -0.000 0.000 0.291 143 A C -0.611 177.041 177.584 0.114 0.000 1.123 143 A CA -0.414 51.716 52.037 0.155 0.000 0.832 143 A CB 0.786 19.852 19.000 0.110 0.000 1.396 143 A HN 0.505 nan 8.150 nan 0.000 0.401 144 E N 1.018 121.308 120.200 0.150 0.000 2.458 144 E HA 0.655 5.005 4.350 -0.000 0.000 0.278 144 E C -0.657 176.028 176.600 0.141 0.000 1.004 144 E CA -0.054 56.433 56.400 0.146 0.000 0.823 144 E CB 1.933 31.743 29.700 0.183 0.000 1.396 144 E HN 1.783 nan 8.360 nan 0.000 0.463 145 S N -0.834 114.984 115.700 0.197 0.000 3.590 145 S HA -0.109 4.361 4.470 -0.000 0.000 0.527 145 S C -0.672 174.048 174.600 0.201 0.000 0.745 145 S CA 0.354 58.723 58.200 0.283 0.000 1.392 145 S CB -2.384 60.897 63.200 0.135 0.000 0.906 145 S HN 0.376 nan 8.310 nan 0.000 0.760 146 V N 2.062 122.006 119.914 0.050 0.000 2.789 146 V HA 0.565 4.685 4.120 -0.000 0.000 0.311 146 V C 0.880 176.679 176.094 -0.491 0.000 1.073 146 V CA -0.964 61.208 62.300 -0.213 0.000 0.921 146 V CB 2.016 33.750 31.823 -0.147 0.000 1.009 146 V HN 0.949 nan 8.190 nan 0.000 0.426 147 c N 4.003 122.171 118.600 -0.721 0.000 2.499 147 c HA 0.529 5.099 4.570 -0.000 0.000 0.386 147 c C 0.422 174.281 174.090 -0.386 0.000 1.293 147 c CA -0.380 55.500 56.329 -0.747 0.000 1.884 147 c CB -0.672 41.389 42.510 -0.748 0.000 2.509 147 c HN 0.844 nan 8.230 nan 0.000 0.566 148 K N 2.856 123.065 120.400 -0.318 0.000 2.464 148 K HA 0.421 4.741 4.320 -0.000 0.000 0.253 148 K C -0.823 175.671 176.600 -0.177 0.000 0.933 148 K CA -0.805 55.361 56.287 -0.200 0.000 0.801 148 K CB 1.713 34.120 32.500 -0.154 0.000 1.271 148 K HN 0.418 nan 8.250 nan 0.000 0.430 149 M N 2.550 122.069 119.600 -0.136 0.000 2.725 149 M HA 0.113 4.593 4.480 -0.000 0.000 0.322 149 M C -0.921 175.298 176.300 -0.135 0.000 1.393 149 M CA 0.281 55.508 55.300 -0.121 0.000 1.452 149 M CB -0.146 32.404 32.600 -0.084 0.000 1.242 149 M HN 0.384 nan 8.290 nan 0.000 0.487 150 T N 5.394 119.823 114.554 -0.207 0.000 2.855 150 T HA 0.154 4.504 4.350 -0.000 0.000 0.290 150 T C 0.611 174.955 174.700 -0.592 0.000 0.941 150 T CA 0.064 61.970 62.100 -0.323 0.000 1.030 150 T CB -0.733 67.922 68.868 -0.355 0.000 0.935 150 T HN 0.825 nan 8.240 nan 0.000 0.564 151 H N 1.527 120.586 119.070 -0.018 0.000 2.684 151 H HA -0.308 4.248 4.556 -0.000 0.000 0.309 151 H C 0.973 176.295 175.328 -0.010 0.000 1.102 151 H CA 0.735 56.776 56.048 -0.013 0.000 1.147 151 H CB -1.914 27.843 29.762 -0.009 0.000 1.391 151 H HN 1.033 nan 8.280 nan 0.000 0.398 152 G N -0.429 108.358 108.800 -0.022 0.000 2.545 152 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.195 152 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.195 152 G C -0.006 174.872 174.900 -0.036 0.000 1.009 152 G CA 0.021 45.123 45.100 0.003 0.000 0.703 152 G HN 0.534 nan 8.290 nan 0.000 0.479 153 K N 1.726 122.066 120.400 -0.101 0.000 2.259 153 K HA 0.590 4.910 4.320 -0.000 0.000 0.252 153 K C -0.003 176.528 176.600 -0.116 0.000 0.936 153 K CA -0.115 56.122 56.287 -0.083 0.000 0.810 153 K CB 1.918 34.381 32.500 -0.061 0.000 1.143 153 K HN 0.274 nan 8.250 nan 0.000 0.427 154 T N 0.282 114.789 114.554 -0.078 0.000 2.897 154 T HA 0.453 4.803 4.350 -0.000 0.000 0.294 154 T C -0.030 174.609 174.700 -0.102 0.000 1.004 154 T CA -0.801 61.234 62.100 -0.109 0.000 1.106 154 T CB 0.729 69.545 68.868 -0.088 0.000 0.949 154 T HN 0.791 nan 8.240 nan 0.000 0.520 155 R N 0.919 121.318 120.500 -0.169 0.000 2.764 155 R HA 0.667 5.007 4.340 -0.000 0.000 0.270 155 R C -1.824 174.349 176.300 -0.212 0.000 1.014 155 R CA -1.249 54.791 56.100 -0.100 0.000 0.904 155 R CB 1.047 31.313 30.300 -0.056 0.000 1.236 155 R HN 0.618 nan 8.270 nan 0.000 0.466 156 W N 0.000 121.266 121.300 -0.057 0.000 2.388 156 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 156 W CA 0.000 57.302 57.345 -0.072 0.000 1.226 156 W CB 0.000 29.407 29.460 -0.089 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535