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 2d04_1_F DATA FIRST_RESID 1 DATA SEQUENCE DNVLLSGQTL HADHSLQAGA YTLTIQNKcN LVKYQNGRQI WASNTDRRGS DATA SEQUENCE GcRLTLLSDG NLVIYDHNNN DVWGSACWGD NGKYALVLQK DGRFVIYGPV DATA SEQUENCE LWSLGPNGCR 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 0.000 176.330 176.300 0.051 0.000 2.045 1 D CA 0.000 54.022 54.000 0.037 0.000 0.868 1 D CB 0.000 40.815 40.800 0.026 0.000 0.688 2 N N 1.856 120.590 118.700 0.057 0.000 2.299 2 N HA 0.138 4.878 4.740 0.000 0.000 0.246 2 N C -1.180 174.377 175.510 0.078 0.000 1.254 2 N CA -0.068 53.026 53.050 0.073 0.000 0.879 2 N CB 0.817 39.354 38.487 0.082 0.000 1.214 2 N HN 0.081 nan 8.380 nan 0.000 0.510 3 V N 1.246 121.198 119.914 0.063 0.000 2.760 3 V HA 0.545 4.665 4.120 0.000 0.000 0.309 3 V C -1.094 175.033 176.094 0.054 0.000 1.077 3 V CA -0.933 61.408 62.300 0.068 0.000 0.910 3 V CB 2.167 34.025 31.823 0.058 0.000 1.008 3 V HN 0.219 nan 8.190 nan 0.000 0.424 4 L N 5.623 126.884 121.223 0.065 0.000 2.446 4 L HA 0.666 5.006 4.340 0.000 0.000 0.268 4 L C -1.060 175.855 176.870 0.076 0.000 0.975 4 L CA 0.075 54.945 54.840 0.050 0.000 0.848 4 L CB 1.275 43.352 42.059 0.030 0.000 1.225 4 L HN 0.571 nan 8.230 nan 0.000 0.410 5 L N 2.626 123.891 121.223 0.069 0.000 2.416 5 L HA 0.580 4.920 4.340 0.000 0.000 0.262 5 L C 0.614 177.540 176.870 0.093 0.000 1.093 5 L CA -0.885 54.009 54.840 0.089 0.000 0.801 5 L CB 1.454 43.553 42.059 0.067 0.000 1.191 5 L HN 0.725 nan 8.230 nan 0.000 0.459 6 S N 0.067 115.844 115.700 0.128 0.000 2.549 6 S HA 0.361 4.831 4.470 0.000 0.000 0.286 6 S C 1.032 175.681 174.600 0.083 0.000 1.314 6 S CA -0.033 58.240 58.200 0.122 0.000 1.062 6 S CB 0.973 64.282 63.200 0.181 0.000 0.865 6 S HN 1.069 nan 8.310 nan 0.000 0.498 7 G N 1.777 110.618 108.800 0.068 0.000 2.234 7 G HA2 -0.219 3.742 3.960 0.000 0.000 0.235 7 G HA3 -0.219 3.742 3.960 0.000 0.000 0.235 7 G C 0.012 174.935 174.900 0.038 0.000 0.997 7 G CA 0.143 45.273 45.100 0.049 0.000 0.623 7 G HN 0.737 nan 8.290 nan 0.000 0.514 8 Q N -0.117 119.705 119.800 0.037 0.000 2.189 8 Q HA 0.702 5.042 4.340 0.000 0.000 0.193 8 Q C -0.469 175.521 176.000 -0.016 0.000 1.034 8 Q CA 0.141 55.953 55.803 0.014 0.000 1.062 8 Q CB 1.001 29.748 28.738 0.015 0.000 1.118 8 Q HN 0.195 nan 8.270 nan 0.000 0.569 9 T N 0.914 115.420 114.554 -0.079 0.000 3.105 9 T HA 0.290 4.640 4.350 0.000 0.000 0.321 9 T C -1.677 172.852 174.700 -0.285 0.000 1.135 9 T CA -0.667 61.316 62.100 -0.196 0.000 1.053 9 T CB 1.087 69.743 68.868 -0.354 0.000 1.133 9 T HN 0.274 nan 8.240 nan 0.000 0.463 10 L N 5.198 126.304 121.223 -0.195 0.000 2.255 10 L HA 0.405 4.745 4.340 0.000 0.000 0.289 10 L C 0.130 176.931 176.870 -0.115 0.000 1.046 10 L CA -0.134 54.638 54.840 -0.114 0.000 0.816 10 L CB -0.109 41.934 42.059 -0.027 0.000 1.197 10 L HN 0.650 nan 8.230 nan 0.000 0.427 11 H N 3.151 122.302 119.070 0.135 0.000 2.603 11 H HA 0.342 4.898 4.556 0.000 0.000 0.370 11 H C 0.316 175.810 175.328 0.277 0.000 1.225 11 H CA 0.013 56.204 56.048 0.238 0.000 1.410 11 H CB 0.950 30.880 29.762 0.280 0.000 1.495 11 H HN 0.795 nan 8.280 nan 0.000 0.602 12 A N 1.364 124.366 122.820 0.304 0.000 2.603 12 A HA -0.103 4.217 4.320 0.000 0.000 0.235 12 A C 0.258 177.848 177.584 0.011 0.000 1.035 12 A CA 0.266 52.384 52.037 0.136 0.000 0.755 12 A CB -0.387 18.676 19.000 0.106 0.000 0.954 12 A HN 0.845 nan 8.150 nan 0.000 0.511 13 D N 0.277 120.672 120.400 -0.009 0.000 2.811 13 D HA -0.147 4.493 4.640 0.000 0.000 0.231 13 D C 0.218 176.417 176.300 -0.169 0.000 1.157 13 D CA 1.935 55.890 54.000 -0.075 0.000 0.716 13 D CB -1.415 39.319 40.800 -0.110 0.000 1.077 13 D HN 0.739 nan 8.370 nan 0.000 0.428 14 H N -1.190 117.918 119.070 0.063 0.000 2.713 14 H HA 0.782 5.338 4.556 0.000 0.000 0.340 14 H C 0.852 176.210 175.328 0.051 0.000 1.271 14 H CA 0.140 56.224 56.048 0.060 0.000 1.306 14 H CB 1.983 31.793 29.762 0.081 0.000 1.839 14 H HN 0.180 nan 8.280 nan 0.000 0.627 15 S N -0.119 115.711 115.700 0.216 0.000 2.636 15 S HA 0.475 4.945 4.470 0.000 0.000 0.268 15 S C -1.548 173.110 174.600 0.096 0.000 1.159 15 S CA -1.045 57.232 58.200 0.129 0.000 0.815 15 S CB 1.287 64.562 63.200 0.125 0.000 1.130 15 S HN 0.355 nan 8.310 nan 0.000 0.471 16 L N 1.335 122.607 121.223 0.082 0.000 2.322 16 L HA 0.647 4.987 4.340 0.000 0.000 0.281 16 L C -1.025 175.907 176.870 0.103 0.000 1.014 16 L CA -0.704 54.182 54.840 0.076 0.000 0.815 16 L CB 1.696 43.788 42.059 0.055 0.000 1.247 16 L HN 0.652 nan 8.230 nan 0.000 0.421 17 Q N 2.547 122.406 119.800 0.098 0.000 2.365 17 Q HA 0.857 5.197 4.340 0.000 0.000 0.269 17 Q C -0.972 175.097 176.000 0.115 0.000 1.061 17 Q CA -0.613 55.258 55.803 0.113 0.000 0.816 17 Q CB 2.683 31.473 28.738 0.087 0.000 1.325 17 Q HN 0.689 nan 8.270 nan 0.000 0.446 18 A N 0.964 123.872 122.820 0.147 0.000 2.500 18 A HA 0.752 5.073 4.320 0.000 0.000 0.291 18 A C 0.225 177.916 177.584 0.177 0.000 1.048 18 A CA -0.027 52.097 52.037 0.144 0.000 0.791 18 A CB 0.530 19.618 19.000 0.147 0.000 1.309 18 A HN 1.162 nan 8.150 nan 0.000 0.397 19 G N 1.268 110.137 108.800 0.115 0.000 2.574 19 G HA2 0.129 4.089 3.960 0.000 0.000 0.282 19 G HA3 0.129 4.089 3.960 0.000 0.000 0.282 19 G C 1.324 176.228 174.900 0.007 0.000 1.257 19 G CA 1.140 46.289 45.100 0.081 0.000 0.956 19 G HN 2.364 nan 8.290 nan 0.000 0.560 20 A N -1.162 121.569 122.820 -0.149 0.000 2.216 20 A HA 0.416 4.737 4.320 0.000 0.000 0.214 20 A C 0.901 178.308 177.584 -0.294 0.000 1.160 20 A CA 1.594 53.456 52.037 -0.291 0.000 0.725 20 A CB -0.288 18.426 19.000 -0.477 0.000 0.784 20 A HN 0.716 nan 8.150 nan 0.000 0.472 21 Y N -0.372 119.976 120.300 0.081 0.000 2.335 21 Y HA 0.509 5.059 4.550 0.000 0.000 0.323 21 Y C 0.461 176.437 175.900 0.126 0.000 1.224 21 Y CA -0.311 57.855 58.100 0.110 0.000 1.241 21 Y CB 1.204 39.725 38.460 0.100 0.000 1.235 21 Y HN -0.037 nan 8.280 nan 0.000 0.492 22 T N 3.275 118.057 114.554 0.379 0.000 2.991 22 T HA 0.413 4.764 4.350 0.000 0.000 0.303 22 T C -1.615 173.272 174.700 0.312 0.000 1.015 22 T CA -0.584 61.697 62.100 0.301 0.000 1.007 22 T CB 1.338 70.381 68.868 0.291 0.000 1.034 22 T HN 0.370 nan 8.240 nan 0.000 0.446 23 L N 3.251 124.595 121.223 0.202 0.000 2.298 23 L HA 0.686 5.026 4.340 0.000 0.000 0.284 23 L C -0.527 176.410 176.870 0.112 0.000 1.013 23 L CA 0.213 55.125 54.840 0.120 0.000 0.824 23 L CB 1.240 43.283 42.059 -0.027 0.000 1.221 23 L HN 0.703 nan 8.230 nan 0.000 0.418 24 T N 5.660 120.303 114.554 0.148 0.000 2.841 24 T HA 0.521 4.871 4.350 0.000 0.000 0.283 24 T C -0.773 173.963 174.700 0.060 0.000 1.000 24 T CA -0.222 61.960 62.100 0.136 0.000 0.977 24 T CB 1.516 70.523 68.868 0.233 0.000 0.979 24 T HN 0.476 nan 8.240 nan 0.000 0.446 25 I N 3.304 123.900 120.570 0.042 0.000 2.330 25 I HA 0.334 4.505 4.170 0.000 0.000 0.289 25 I C -0.109 176.027 176.117 0.032 0.000 1.001 25 I CA -0.195 61.109 61.300 0.006 0.000 1.193 25 I CB 0.833 38.833 38.000 0.001 0.000 1.345 25 I HN 0.559 nan 8.210 nan 0.000 0.461 26 Q N 4.584 124.394 119.800 0.017 0.000 2.260 26 Q HA 0.220 4.560 4.340 0.000 0.000 0.242 26 Q C 0.776 176.792 176.000 0.026 0.000 0.932 26 Q CA -0.235 55.582 55.803 0.024 0.000 0.891 26 Q CB 0.936 29.686 28.738 0.022 0.000 1.222 26 Q HN 0.755 nan 8.270 nan 0.000 0.453 27 N N 1.498 120.215 118.700 0.028 0.000 2.037 27 N HA -0.209 4.531 4.740 0.000 0.000 0.196 27 N C 0.479 176.016 175.510 0.046 0.000 1.034 27 N CA 1.544 54.619 53.050 0.041 0.000 0.861 27 N CB 0.219 38.721 38.487 0.026 0.000 1.039 27 N HN 0.292 nan 8.380 nan 0.000 0.427 28 K N 0.145 120.562 120.400 0.029 0.000 2.836 28 K HA 0.105 4.425 4.320 0.000 0.000 0.236 28 K C 0.125 176.732 176.600 0.013 0.000 1.015 28 K CA 0.109 56.412 56.287 0.026 0.000 1.194 28 K CB -0.963 31.548 32.500 0.017 0.000 1.002 28 K HN 0.433 nan 8.250 nan 0.000 0.479 29 c N -0.460 118.148 118.600 0.015 0.000 4.933 29 c HA -0.195 4.375 4.570 0.000 0.000 0.249 29 c C 0.556 174.613 174.090 -0.055 0.000 1.406 29 c CA 0.200 56.527 56.329 -0.004 0.000 1.505 29 c CB -1.924 40.591 42.510 0.008 0.000 1.870 29 c HN 0.649 nan 8.230 nan 0.000 0.651 30 N N 0.601 119.256 118.700 -0.075 0.000 2.498 30 N HA 0.516 5.256 4.740 0.000 0.000 0.287 30 N C -0.638 174.776 175.510 -0.161 0.000 1.097 30 N CA -0.133 52.829 53.050 -0.146 0.000 0.973 30 N CB 0.590 38.998 38.487 -0.131 0.000 1.153 30 N HN 0.512 nan 8.380 nan 0.000 0.472 31 L N 4.051 125.112 121.223 -0.270 0.000 2.259 31 L HA 0.381 4.721 4.340 0.000 0.000 0.288 31 L C -0.995 175.783 176.870 -0.153 0.000 1.051 31 L CA -0.627 54.078 54.840 -0.225 0.000 0.824 31 L CB 0.618 42.458 42.059 -0.366 0.000 1.206 31 L HN 0.248 nan 8.230 nan 0.000 0.429 32 V N 4.943 124.810 119.914 -0.079 0.000 2.472 32 V HA 0.323 4.443 4.120 0.000 0.000 0.290 32 V C 0.098 176.145 176.094 -0.079 0.000 1.037 32 V CA -0.822 61.387 62.300 -0.152 0.000 0.908 32 V CB 1.902 33.538 31.823 -0.311 0.000 0.985 32 V HN 0.602 nan 8.190 nan 0.000 0.454 33 K N 4.053 124.448 120.400 -0.007 0.000 2.347 33 K HA 0.451 4.771 4.320 0.000 0.000 0.262 33 K C -1.330 175.233 176.600 -0.061 0.000 1.052 33 K CA -0.428 55.927 56.287 0.114 0.000 0.946 33 K CB 0.451 33.141 32.500 0.316 0.000 1.220 33 K HN 0.600 nan 8.250 nan 0.000 0.450 34 Y N 1.556 121.984 120.300 0.213 0.000 2.354 34 Y HA 0.198 4.748 4.550 0.000 0.000 0.322 34 Y C 0.226 176.269 175.900 0.239 0.000 1.253 34 Y CA -0.304 57.902 58.100 0.178 0.000 1.272 34 Y CB 1.390 39.916 38.460 0.110 0.000 1.255 34 Y HN 0.485 nan 8.280 nan 0.000 0.500 35 Q N 2.517 122.506 119.800 0.316 0.000 2.337 35 Q HA 0.316 4.656 4.340 0.000 0.000 0.260 35 Q C -1.162 174.857 176.000 0.032 0.000 0.982 35 Q CA -0.660 55.205 55.803 0.104 0.000 0.734 35 Q CB 0.486 29.303 28.738 0.133 0.000 1.272 35 Q HN 0.754 nan 8.270 nan 0.000 0.461 36 N N 3.478 122.155 118.700 -0.038 0.000 2.696 36 N HA -0.253 4.487 4.740 0.000 0.000 0.256 36 N C 0.537 176.060 175.510 0.023 0.000 1.031 36 N CA 1.748 54.782 53.050 -0.027 0.000 0.730 36 N CB -1.196 37.268 38.487 -0.038 0.000 0.894 36 N HN 1.144 nan 8.380 nan 0.000 0.544 37 G N -0.944 107.884 108.800 0.046 0.000 2.527 37 G HA2 -0.363 3.597 3.960 0.000 0.000 0.218 37 G HA3 -0.363 3.597 3.960 0.000 0.000 0.218 37 G C 0.046 175.034 174.900 0.146 0.000 1.177 37 G CA 0.431 45.550 45.100 0.031 0.000 0.695 37 G HN 0.718 nan 8.290 nan 0.000 0.517 38 R N 1.191 121.804 120.500 0.188 0.000 2.486 38 R HA 0.672 5.012 4.340 0.000 0.000 0.286 38 R C 0.276 176.761 176.300 0.308 0.000 0.999 38 R CA -0.325 55.919 56.100 0.241 0.000 0.993 38 R CB 0.859 31.236 30.300 0.128 0.000 1.084 38 R HN 0.538 nan 8.270 nan 0.000 0.487 39 Q N 2.807 122.748 119.800 0.236 0.000 2.274 39 Q HA 0.080 4.420 4.340 0.000 0.000 0.280 39 Q C 0.180 176.171 176.000 -0.015 0.000 1.047 39 Q CA 0.221 55.978 55.803 -0.076 0.000 0.907 39 Q CB 0.577 29.240 28.738 -0.125 0.000 1.171 39 Q HN 0.936 nan 8.270 nan 0.000 0.381 40 I N 0.488 121.056 120.570 -0.004 0.000 4.338 40 I HA 0.557 4.727 4.170 0.000 0.000 0.329 40 I C -0.663 175.556 176.117 0.169 0.000 1.378 40 I CA -0.681 60.674 61.300 0.092 0.000 1.170 40 I CB 0.391 38.483 38.000 0.154 0.000 1.206 40 I HN 0.619 nan 8.210 nan 0.000 0.432 41 W N 1.741 122.986 121.300 -0.092 0.000 3.146 41 W HA 0.741 5.401 4.660 0.000 0.000 0.319 41 W C -1.961 174.486 176.519 -0.121 0.000 1.258 41 W CA -0.299 57.003 57.345 -0.072 0.000 1.189 41 W CB 1.761 31.202 29.460 -0.033 0.000 1.412 41 W HN 0.067 nan 8.180 nan 0.000 0.567 42 A N 1.207 123.342 122.820 -1.142 0.000 2.605 42 A HA 0.482 4.802 4.320 0.000 0.000 0.294 42 A C 0.012 176.540 177.584 -1.760 0.000 1.062 42 A CA 0.021 51.420 52.037 -1.064 0.000 0.682 42 A CB 0.994 19.656 19.000 -0.564 0.000 1.278 42 A HN 1.136 nan 8.150 nan 0.000 0.410 43 S N 0.942 115.903 115.700 -1.232 0.000 2.562 43 S HA 0.032 4.502 4.470 0.000 0.000 0.221 43 S C 0.453 174.729 174.600 -0.540 0.000 0.975 43 S CA 0.701 58.282 58.200 -1.032 0.000 0.918 43 S CB -0.442 62.027 63.200 -1.218 0.000 0.772 43 S HN 1.054 nan 8.310 nan 0.000 0.531 44 N N 1.522 119.951 118.700 -0.452 0.000 2.740 44 N HA -0.121 4.620 4.740 0.000 0.000 0.248 44 N C 0.213 175.632 175.510 -0.152 0.000 1.062 44 N CA 1.375 54.273 53.050 -0.254 0.000 0.704 44 N CB -2.121 36.239 38.487 -0.211 0.000 0.968 44 N HN 0.870 nan 8.380 nan 0.000 0.547 45 T N -4.329 110.120 114.554 -0.174 0.000 3.296 45 T HA 0.112 4.462 4.350 0.000 0.000 0.285 45 T C -0.037 174.614 174.700 -0.082 0.000 1.014 45 T CA -0.553 61.492 62.100 -0.093 0.000 0.920 45 T CB 0.713 69.528 68.868 -0.088 0.000 1.143 45 T HN 0.040 nan 8.240 nan 0.000 0.522 46 D N 2.067 122.412 120.400 -0.093 0.000 2.458 46 D HA 0.199 4.839 4.640 0.000 0.000 0.243 46 D C 1.086 177.366 176.300 -0.034 0.000 1.146 46 D CA 0.480 54.442 54.000 -0.063 0.000 0.877 46 D CB 0.426 41.187 40.800 -0.064 0.000 1.176 46 D HN 0.431 nan 8.370 nan 0.000 0.461 47 R N 1.775 122.265 120.500 -0.017 0.000 3.590 47 R HA -0.198 4.142 4.340 0.000 0.000 0.463 47 R C 1.602 177.905 176.300 0.006 0.000 0.657 47 R CA 1.007 57.105 56.100 -0.003 0.000 1.512 47 R CB -1.092 29.205 30.300 -0.005 0.000 2.154 47 R HN 0.475 nan 8.270 nan 0.000 0.409 48 R N 1.209 121.710 120.500 0.002 0.000 2.303 48 R HA -0.049 4.291 4.340 0.000 0.000 0.225 48 R C 1.196 177.507 176.300 0.017 0.000 1.114 48 R CA 1.491 57.598 56.100 0.012 0.000 1.007 48 R CB 0.120 30.431 30.300 0.018 0.000 0.861 48 R HN 0.465 nan 8.270 nan 0.000 0.471 49 G N -1.700 107.114 108.800 0.022 0.000 2.428 49 G HA2 0.259 4.219 3.960 0.000 0.000 0.305 49 G HA3 0.259 4.219 3.960 0.000 0.000 0.305 49 G C -1.507 173.430 174.900 0.062 0.000 1.260 49 G CA -0.424 44.693 45.100 0.029 0.000 0.853 49 G HN 0.013 nan 8.290 nan 0.000 0.480 50 S N -1.971 113.793 115.700 0.107 0.000 2.588 50 S HA 0.586 5.057 4.470 0.000 0.000 0.275 50 S C 0.615 175.365 174.600 0.251 0.000 1.130 50 S CA 0.994 59.304 58.200 0.182 0.000 0.855 50 S CB 1.195 64.536 63.200 0.235 0.000 1.116 50 S HN 2.519 nan 8.310 nan 0.000 0.472 51 G N 1.663 110.570 108.800 0.179 0.000 2.441 51 G HA2 -0.236 3.724 3.960 0.000 0.000 0.298 51 G HA3 -0.236 3.724 3.960 0.000 0.000 0.298 51 G C 0.407 175.416 174.900 0.182 0.000 0.949 51 G CA 0.518 45.716 45.100 0.163 0.000 1.072 51 G HN 0.887 nan 8.290 nan 0.000 0.512 52 c N 0.087 118.770 118.600 0.138 0.000 2.480 52 c HA 0.993 5.563 4.570 0.000 0.000 0.358 52 c C 0.747 174.916 174.090 0.131 0.000 1.309 52 c CA -0.700 55.707 56.329 0.130 0.000 2.465 52 c CB 1.277 43.838 42.510 0.084 0.000 2.379 52 c HN 1.014 nan 8.230 nan 0.000 0.642 53 R N -0.148 120.428 120.500 0.126 0.000 2.734 53 R HA 0.735 5.075 4.340 0.000 0.000 0.271 53 R C -2.223 174.114 176.300 0.061 0.000 1.021 53 R CA -0.657 55.497 56.100 0.090 0.000 0.893 53 R CB 1.046 31.393 30.300 0.079 0.000 1.244 53 R HN 0.564 nan 8.270 nan 0.000 0.464 54 L N 0.330 121.560 121.223 0.013 0.000 2.322 54 L HA 0.687 5.027 4.340 0.000 0.000 0.279 54 L C -0.650 176.227 176.870 0.012 0.000 1.036 54 L CA 0.214 55.060 54.840 0.010 0.000 0.807 54 L CB 1.927 43.970 42.059 -0.026 0.000 1.226 54 L HN 0.931 nan 8.230 nan 0.000 0.433 55 T N 4.370 118.954 114.554 0.050 0.000 2.885 55 T HA 0.429 4.779 4.350 0.000 0.000 0.322 55 T C -1.846 172.899 174.700 0.075 0.000 1.387 55 T CA -0.568 61.572 62.100 0.066 0.000 1.041 55 T CB 0.755 69.704 68.868 0.136 0.000 1.287 55 T HN 0.592 nan 8.240 nan 0.000 0.491 56 L N 5.026 126.292 121.223 0.071 0.000 2.322 56 L HA 0.614 4.954 4.340 0.000 0.000 0.281 56 L C -0.501 176.411 176.870 0.070 0.000 1.014 56 L CA -0.911 53.971 54.840 0.071 0.000 0.815 56 L CB 1.113 43.226 42.059 0.090 0.000 1.247 56 L HN 0.630 nan 8.230 nan 0.000 0.421 57 L N 2.319 123.565 121.223 0.039 0.000 2.416 57 L HA 0.290 4.631 4.340 0.000 0.000 0.262 57 L C 1.569 178.459 176.870 0.033 0.000 1.093 57 L CA -0.476 54.383 54.840 0.032 0.000 0.801 57 L CB 1.554 43.616 42.059 0.005 0.000 1.191 57 L HN 0.661 nan 8.230 nan 0.000 0.459 58 S N 0.061 115.793 115.700 0.054 0.000 2.520 58 S HA -0.138 4.332 4.470 0.000 0.000 0.249 58 S C 0.678 175.354 174.600 0.126 0.000 0.983 58 S CA 1.209 59.477 58.200 0.113 0.000 0.958 58 S CB -0.512 62.736 63.200 0.079 0.000 0.750 58 S HN 0.792 nan 8.310 nan 0.000 0.527 59 D N -1.049 119.317 120.400 -0.058 0.000 2.535 59 D HA 0.282 4.922 4.640 0.000 0.000 0.229 59 D C 1.004 176.925 176.300 -0.632 0.000 1.238 59 D CA 0.317 54.193 54.000 -0.206 0.000 0.824 59 D CB -0.257 40.505 40.800 -0.062 0.000 1.045 59 D HN 0.288 nan 8.370 nan 0.000 0.500 60 G N 0.984 109.262 108.800 -0.870 0.000 2.176 60 G HA2 -0.301 3.659 3.960 0.000 0.000 0.253 60 G HA3 -0.301 3.659 3.960 0.000 0.000 0.253 60 G C -0.068 174.693 174.900 -0.232 0.000 0.979 60 G CA -0.037 44.582 45.100 -0.801 0.000 0.641 60 G HN 0.533 nan 8.290 nan 0.000 0.530 61 N N 0.152 118.778 118.700 -0.123 0.000 2.408 61 N HA 0.492 5.232 4.740 0.000 0.000 0.257 61 N C -0.231 175.272 175.510 -0.012 0.000 1.064 61 N CA -0.725 52.319 53.050 -0.011 0.000 0.952 61 N CB 0.526 39.023 38.487 0.016 0.000 1.093 61 N HN 0.184 nan 8.380 nan 0.000 0.490 62 L N 5.273 126.502 121.223 0.011 0.000 2.281 62 L HA 0.435 4.775 4.340 0.000 0.000 0.285 62 L C -1.030 175.865 176.870 0.042 0.000 1.074 62 L CA -0.125 54.754 54.840 0.066 0.000 0.817 62 L CB 1.031 43.186 42.059 0.160 0.000 1.168 62 L HN 0.203 nan 8.230 nan 0.000 0.434 63 V N 6.459 126.379 119.914 0.011 0.000 2.760 63 V HA 0.443 4.563 4.120 0.000 0.000 0.309 63 V C -0.196 175.816 176.094 -0.138 0.000 1.077 63 V CA -0.618 61.607 62.300 -0.125 0.000 0.910 63 V CB 2.195 33.767 31.823 -0.419 0.000 1.008 63 V HN 0.557 nan 8.190 nan 0.000 0.424 64 I N 4.664 125.213 120.570 -0.035 0.000 2.304 64 I HA 0.388 4.558 4.170 0.000 0.000 0.291 64 I C -1.102 174.906 176.117 -0.181 0.000 1.018 64 I CA -0.296 60.992 61.300 -0.020 0.000 1.260 64 I CB 0.653 38.718 38.000 0.107 0.000 1.390 64 I HN 0.487 nan 8.210 nan 0.000 0.475 65 Y N 4.730 125.075 120.300 0.074 0.000 2.377 65 Y HA 0.252 4.802 4.550 0.000 0.000 0.339 65 Y C 0.409 176.332 175.900 0.039 0.000 1.011 65 Y CA -1.176 56.952 58.100 0.045 0.000 1.093 65 Y CB 1.081 39.560 38.460 0.032 0.000 1.201 65 Y HN 0.541 nan 8.280 nan 0.000 0.455 66 D N 1.743 122.249 120.400 0.177 0.000 2.348 66 D HA -0.010 4.630 4.640 0.000 0.000 0.249 66 D C 1.262 177.589 176.300 0.045 0.000 1.110 66 D CA -0.234 53.812 54.000 0.076 0.000 0.967 66 D CB 0.607 41.398 40.800 -0.014 0.000 1.139 66 D HN 0.910 nan 8.370 nan 0.000 0.466 67 H N 1.140 120.265 119.070 0.091 0.000 2.472 67 H HA -0.174 4.382 4.556 0.000 0.000 0.296 67 H C 0.076 175.438 175.328 0.055 0.000 1.120 67 H CA 1.186 57.278 56.048 0.074 0.000 1.250 67 H CB -0.194 29.601 29.762 0.055 0.000 1.366 67 H HN 0.344 nan 8.280 nan 0.000 0.524 68 N N 1.062 119.502 118.700 -0.432 0.000 2.322 68 N HA -0.044 4.696 4.740 0.000 0.000 0.194 68 N C -0.245 175.220 175.510 -0.074 0.000 1.126 68 N CA 0.233 53.170 53.050 -0.189 0.000 0.845 68 N CB 0.110 38.461 38.487 -0.227 0.000 0.976 68 N HN 0.413 nan 8.380 nan 0.000 0.475 69 N N 0.750 119.432 118.700 -0.029 0.000 2.869 69 N HA -0.179 4.561 4.740 0.000 0.000 0.249 69 N C -0.608 174.986 175.510 0.140 0.000 1.104 69 N CA 0.355 53.398 53.050 -0.010 0.000 0.760 69 N CB -1.823 36.557 38.487 -0.178 0.000 1.108 69 N HN 0.510 nan 8.380 nan 0.000 0.555 70 N N 1.717 120.493 118.700 0.128 0.000 2.472 70 N HA 0.060 4.801 4.740 0.000 0.000 0.277 70 N C -0.586 175.049 175.510 0.208 0.000 1.081 70 N CA -0.427 52.704 53.050 0.136 0.000 0.973 70 N CB 0.739 39.252 38.487 0.044 0.000 1.105 70 N HN 0.051 nan 8.380 nan 0.000 0.470 71 D N 3.459 123.966 120.400 0.178 0.000 2.389 71 D HA -0.039 4.601 4.640 0.000 0.000 0.263 71 D C 0.825 177.120 176.300 -0.008 0.000 1.255 71 D CA -0.007 53.974 54.000 -0.032 0.000 0.914 71 D CB 1.152 41.927 40.800 -0.041 0.000 1.116 71 D HN 0.096 nan 8.370 nan 0.000 0.502 72 V N 2.047 121.961 119.914 -0.000 0.000 3.471 72 V HA 0.160 4.280 4.120 0.000 0.000 0.258 72 V C -0.210 175.989 176.094 0.175 0.000 1.192 72 V CA 0.275 62.619 62.300 0.075 0.000 1.116 72 V CB -0.626 31.244 31.823 0.078 0.000 0.792 72 V HN 0.717 nan 8.190 nan 0.000 0.459 73 W N -1.891 119.353 121.300 -0.094 0.000 3.298 73 W HA 0.584 5.244 4.660 0.000 0.000 0.302 73 W C -0.497 175.980 176.519 -0.070 0.000 1.255 73 W CA -0.130 57.182 57.345 -0.054 0.000 1.196 73 W CB 1.059 30.502 29.460 -0.029 0.000 1.364 73 W HN -0.014 nan 8.180 nan 0.000 0.566 74 G N 0.558 108.764 108.800 -0.989 0.000 2.677 74 G HA2 0.413 4.373 3.960 0.000 0.000 0.291 74 G HA3 0.413 4.373 3.960 0.000 0.000 0.291 74 G C -0.005 174.226 174.900 -1.115 0.000 1.435 74 G CA -0.163 44.466 45.100 -0.785 0.000 0.826 74 G HN 0.854 nan 8.290 nan 0.000 0.491 75 S N -0.466 114.904 115.700 -0.551 0.000 2.489 75 S HA 0.331 4.801 4.470 0.000 0.000 0.228 75 S C 1.705 176.169 174.600 -0.228 0.000 0.995 75 S CA 1.331 59.325 58.200 -0.343 0.000 0.934 75 S CB -0.019 63.130 63.200 -0.086 0.000 0.771 75 S HN 2.527 nan 8.310 nan 0.000 0.522 76 A N -0.217 122.525 122.820 -0.129 0.000 2.560 76 A HA -0.130 4.190 4.320 0.000 0.000 0.299 76 A C 0.278 177.782 177.584 -0.134 0.000 1.484 76 A CA 0.573 52.642 52.037 0.054 0.000 0.749 76 A CB -2.501 16.455 19.000 -0.072 0.000 1.072 76 A HN 1.363 nan 8.150 nan 0.000 0.426 77 C N 0.230 119.520 119.300 -0.018 0.000 2.811 77 C HA 0.852 5.312 4.460 0.000 0.000 0.352 77 C C -0.706 174.248 174.990 -0.059 0.000 1.098 77 C CA 0.201 59.032 59.018 -0.311 0.000 1.295 77 C CB 0.378 27.993 27.740 -0.209 0.000 1.758 77 C HN 1.698 nan 8.230 nan 0.000 0.488 78 W N 4.168 125.400 121.300 -0.112 0.000 2.871 78 W HA 0.862 5.522 4.660 -0.000 0.000 0.416 78 W C -0.059 176.402 176.519 -0.098 0.000 1.108 78 W CA -0.083 57.175 57.345 -0.145 0.000 1.179 78 W CB 0.002 29.380 29.460 -0.136 0.000 1.479 78 W HN 1.021 nan 8.180 nan 0.000 0.598 79 G N -0.804 108.163 108.800 0.278 0.000 3.517 79 G HA2 0.255 4.215 3.960 0.000 0.000 0.173 79 G HA3 0.255 4.215 3.960 0.000 0.000 0.173 79 G C -1.221 173.815 174.900 0.228 0.000 1.340 79 G CA -0.361 44.869 45.100 0.216 0.000 1.228 79 G HN 0.466 nan 8.290 nan 0.000 0.745 80 D N 1.171 121.704 120.400 0.221 0.000 2.193 80 D HA 0.267 4.907 4.640 0.000 0.000 0.249 80 D C -0.559 175.876 176.300 0.225 0.000 1.034 80 D CA -0.209 53.905 54.000 0.189 0.000 0.902 80 D CB 1.809 42.705 40.800 0.161 0.000 1.182 80 D HN 0.176 nan 8.370 nan 0.000 0.436 81 N N 0.198 118.991 118.700 0.156 0.000 2.525 81 N HA 0.393 5.133 4.740 0.000 0.000 0.271 81 N C 0.143 175.768 175.510 0.191 0.000 1.194 81 N CA 0.074 53.220 53.050 0.160 0.000 0.964 81 N CB 1.143 39.681 38.487 0.085 0.000 1.126 81 N HN 0.622 nan 8.380 nan 0.000 0.452 82 G N 1.550 110.491 108.800 0.236 0.000 2.512 82 G HA2 0.082 4.042 3.960 0.000 0.000 0.181 82 G HA3 0.082 4.042 3.960 0.000 0.000 0.181 82 G C -1.753 173.234 174.900 0.146 0.000 1.173 82 G CA -0.560 44.622 45.100 0.138 0.000 0.988 82 G HN 0.461 nan 8.290 nan 0.000 0.485 83 K N 0.020 120.412 120.400 -0.013 0.000 2.270 83 K HA 0.661 4.981 4.320 0.000 0.000 0.255 83 K C -1.814 174.662 176.600 -0.207 0.000 0.936 83 K CA -0.475 55.817 56.287 0.008 0.000 0.809 83 K CB 2.408 34.894 32.500 -0.024 0.000 1.131 83 K HN 0.433 nan 8.250 nan 0.000 0.427 84 Y N -0.042 120.297 120.300 0.066 0.000 2.536 84 Y HA 0.565 5.115 4.550 0.000 0.000 0.347 84 Y C -0.425 175.536 175.900 0.101 0.000 1.000 84 Y CA -0.904 57.250 58.100 0.091 0.000 1.051 84 Y CB 2.453 40.967 38.460 0.089 0.000 1.259 84 Y HN 0.676 nan 8.280 nan 0.000 0.468 85 A N 2.151 125.140 122.820 0.282 0.000 2.371 85 A HA 0.715 5.035 4.320 0.000 0.000 0.311 85 A C -2.127 175.634 177.584 0.296 0.000 1.068 85 A CA -0.640 51.541 52.037 0.239 0.000 0.744 85 A CB 1.213 20.316 19.000 0.172 0.000 1.239 85 A HN 0.634 nan 8.150 nan 0.000 0.435 86 L N 3.352 124.709 121.223 0.224 0.000 2.265 86 L HA 0.668 5.008 4.340 0.000 0.000 0.289 86 L C -0.515 176.484 176.870 0.214 0.000 1.033 86 L CA -0.374 54.593 54.840 0.212 0.000 0.814 86 L CB 1.401 43.548 42.059 0.146 0.000 1.203 86 L HN 0.734 nan 8.230 nan 0.000 0.423 87 V N 6.600 126.686 119.914 0.285 0.000 2.540 87 V HA 0.494 4.614 4.120 0.000 0.000 0.302 87 V C -0.926 175.299 176.094 0.219 0.000 1.035 87 V CA -0.893 61.550 62.300 0.239 0.000 0.873 87 V CB 1.886 33.858 31.823 0.248 0.000 0.992 87 V HN 0.710 nan 8.190 nan 0.000 0.428 88 L N 7.069 128.395 121.223 0.171 0.000 2.363 88 L HA 0.424 4.764 4.340 0.000 0.000 0.286 88 L C 0.543 177.490 176.870 0.128 0.000 1.106 88 L CA 0.643 55.579 54.840 0.160 0.000 0.859 88 L CB 0.329 42.475 42.059 0.146 0.000 1.223 88 L HN 0.838 nan 8.230 nan 0.000 0.446 89 Q N 3.637 123.496 119.800 0.099 0.000 2.443 89 Q HA 0.089 4.429 4.340 0.000 0.000 0.232 89 Q C 0.648 176.704 176.000 0.093 0.000 1.026 89 Q CA -0.133 55.722 55.803 0.088 0.000 0.924 89 Q CB 0.804 29.580 28.738 0.064 0.000 1.256 89 Q HN 0.523 nan 8.270 nan 0.000 0.519 90 K N 0.846 121.316 120.400 0.118 0.000 2.366 90 K HA -0.109 4.211 4.320 0.000 0.000 0.198 90 K C 0.744 177.504 176.600 0.266 0.000 1.044 90 K CA 1.060 57.460 56.287 0.189 0.000 0.973 90 K CB 0.109 32.689 32.500 0.132 0.000 0.767 90 K HN 0.596 nan 8.250 nan 0.000 0.475 91 D N -0.518 119.959 120.400 0.129 0.000 2.349 91 D HA -0.002 4.638 4.640 0.000 0.000 0.224 91 D C 1.167 177.339 176.300 -0.214 0.000 1.029 91 D CA 0.792 54.856 54.000 0.106 0.000 0.879 91 D CB 0.247 41.060 40.800 0.022 0.000 0.906 91 D HN 0.238 nan 8.370 nan 0.000 0.528 92 G N 0.265 108.747 108.800 -0.530 0.000 2.234 92 G HA2 -0.278 3.682 3.960 0.000 0.000 0.235 92 G HA3 -0.278 3.682 3.960 0.000 0.000 0.235 92 G C 0.231 174.756 174.900 -0.624 0.000 0.997 92 G CA -0.077 44.214 45.100 -1.348 0.000 0.623 92 G HN 0.539 nan 8.290 nan 0.000 0.514 93 R N 0.482 120.743 120.500 -0.397 0.000 2.404 93 R HA 0.600 4.940 4.340 0.000 0.000 0.291 93 R C 0.111 176.260 176.300 -0.251 0.000 1.025 93 R CA -0.372 55.469 56.100 -0.431 0.000 0.991 93 R CB 0.639 30.688 30.300 -0.418 0.000 1.053 93 R HN 0.442 nan 8.270 nan 0.000 0.479 94 F N -0.408 119.410 119.950 -0.220 0.000 2.385 94 F HA 0.663 5.190 4.527 0.000 0.000 0.336 94 F C -0.366 175.355 175.800 -0.131 0.000 1.100 94 F CA -1.235 56.689 58.000 -0.127 0.000 1.116 94 F CB 0.908 39.841 39.000 -0.112 0.000 1.166 94 F HN 0.052 nan 8.300 nan 0.000 0.511 95 V N 4.136 124.096 119.914 0.076 0.000 2.971 95 V HA 0.434 4.554 4.120 0.000 0.000 0.309 95 V C -0.476 175.545 176.094 -0.122 0.000 1.130 95 V CA -0.915 61.308 62.300 -0.129 0.000 0.964 95 V CB 2.298 33.943 31.823 -0.297 0.000 1.029 95 V HN 0.767 nan 8.190 nan 0.000 0.427 96 I N 2.998 123.459 120.570 -0.183 0.000 2.354 96 I HA 0.432 4.603 4.170 0.000 0.000 0.292 96 I C -1.210 174.825 176.117 -0.138 0.000 0.989 96 I CA -0.322 60.955 61.300 -0.038 0.000 1.188 96 I CB 1.274 39.314 38.000 0.066 0.000 1.342 96 I HN 0.508 nan 8.210 nan 0.000 0.457 97 Y N 4.863 125.264 120.300 0.168 0.000 2.353 97 Y HA 0.460 5.010 4.550 0.000 0.000 0.340 97 Y C 1.258 177.237 175.900 0.131 0.000 0.972 97 Y CA -0.433 57.743 58.100 0.127 0.000 1.157 97 Y CB 1.115 39.614 38.460 0.066 0.000 1.157 97 Y HN 0.759 nan 8.280 nan 0.000 0.495 98 G N 5.079 114.021 108.800 0.236 0.000 2.207 98 G HA2 -0.139 3.821 3.960 0.000 0.000 1.018 98 G HA3 -0.139 3.821 3.960 0.000 0.000 1.018 98 G C -2.245 172.369 174.900 -0.476 0.000 1.109 98 G CA -0.541 44.634 45.100 0.125 0.000 1.606 98 G HN 0.424 nan 8.290 nan 0.000 0.890 99 P HA 0.333 nan 4.420 nan 0.000 0.321 99 P C -0.304 176.829 177.300 -0.278 0.000 1.304 99 P CA -0.641 62.076 63.100 -0.638 0.000 0.759 99 P CB 0.553 32.042 31.700 -0.350 0.000 1.385 100 V N 1.372 121.161 119.914 -0.208 0.000 2.485 100 V HA -0.076 4.044 4.120 0.000 0.000 0.287 100 V C 1.850 177.921 176.094 -0.040 0.000 1.022 100 V CA 0.409 62.647 62.300 -0.103 0.000 1.067 100 V CB -0.177 31.588 31.823 -0.097 0.000 0.967 100 V HN 0.439 nan 8.190 nan 0.000 0.479 101 L N 6.320 127.554 121.223 0.018 0.000 2.062 101 L HA 0.339 4.679 4.340 0.000 0.000 0.202 101 L C 0.249 177.210 176.870 0.152 0.000 1.079 101 L CA 1.285 56.173 54.840 0.080 0.000 0.755 101 L CB -0.039 42.084 42.059 0.106 0.000 0.913 101 L HN 0.687 nan 8.230 nan 0.000 0.445 102 W N -0.375 120.905 121.300 -0.033 0.000 3.107 102 W HA 0.559 5.219 4.660 0.000 0.000 0.331 102 W C -1.076 175.426 176.519 -0.027 0.000 1.204 102 W CA 0.074 57.404 57.345 -0.026 0.000 1.184 102 W CB 1.421 30.867 29.460 -0.023 0.000 1.421 102 W HN 0.276 nan 8.180 nan 0.000 0.544 103 S N 3.324 118.166 115.700 -1.431 0.000 2.615 103 S HA 0.625 5.095 4.470 0.000 0.000 0.269 103 S C -1.027 172.375 174.600 -1.997 0.000 1.161 103 S CA -1.064 56.252 58.200 -1.473 0.000 0.817 103 S CB 1.162 64.003 63.200 -0.599 0.000 1.131 103 S HN 0.614 nan 8.310 nan 0.000 0.467 104 L N 1.176 121.703 121.223 -1.161 0.000 2.456 104 L HA 0.611 4.951 4.340 0.000 0.000 0.246 104 L C 1.180 177.845 176.870 -0.342 0.000 1.238 104 L CA 0.928 55.465 54.840 -0.505 0.000 0.826 104 L CB -0.188 41.785 42.059 -0.143 0.000 1.150 104 L HN 1.415 nan 8.230 nan 0.000 0.514 105 G N -0.542 108.176 108.800 -0.137 0.000 2.629 105 G HA2 -0.096 3.864 3.960 0.000 0.000 0.686 105 G HA3 -0.096 3.864 3.960 0.000 0.000 0.686 105 G C -2.102 172.756 174.900 -0.070 0.000 1.232 105 G CA -0.484 44.551 45.100 -0.108 0.000 0.803 105 G HN 0.482 nan 8.290 nan 0.000 0.638 106 P HA -0.075 nan 4.420 nan 0.000 0.215 106 P C 0.919 178.207 177.300 -0.019 0.000 1.163 106 P CA 1.431 64.521 63.100 -0.018 0.000 0.894 106 P CB 0.123 31.814 31.700 -0.016 0.000 0.791 107 N N -1.116 117.558 118.700 -0.043 0.000 2.635 107 N HA 0.185 4.925 4.740 0.000 0.000 0.307 107 N C 1.058 176.524 175.510 -0.074 0.000 1.433 107 N CA 0.090 53.119 53.050 -0.035 0.000 0.973 107 N CB -0.033 38.439 38.487 -0.026 0.000 1.304 107 N HN 0.085 nan 8.380 nan 0.000 0.507 108 G N -0.802 107.923 108.800 -0.126 0.000 2.848 108 G HA2 -0.017 3.943 3.960 0.000 0.000 0.208 108 G HA3 -0.017 3.943 3.960 0.000 0.000 0.208 108 G C 0.585 175.329 174.900 -0.261 0.000 1.152 108 G CA 0.171 45.092 45.100 -0.299 0.000 0.789 108 G HN 0.435 nan 8.290 nan 0.000 0.531 109 C N 0.628 119.928 119.300 -0.000 0.000 2.779 109 C HA 0.969 5.429 4.460 0.000 0.000 0.314 109 C C -0.239 174.797 174.990 0.076 0.000 1.231 109 C CA -0.997 58.116 59.018 0.159 0.000 1.652 109 C CB 1.402 29.351 27.740 0.347 0.000 2.198 109 C HN 0.543 nan 8.230 nan 0.000 0.483 110 R N 0.000 120.545 120.500 0.076 0.000 2.786 110 R HA 0.000 4.340 4.340 0.000 0.000 0.208 110 R CA 0.000 56.126 56.100 0.044 0.000 0.921 110 R CB 0.000 30.312 30.300 0.021 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535