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 3cdf_1_D DATA FIRST_RESID -1 DATA SEQUENCE STDIQMTQSP SSLSASVGDR VTITcQASQD ISNYLNWYQQ KPGKAPKLLI DATA SEQUENCE YDASNLETGV PSRFSGSGSG TDFTFTISSL QPEDIATYHc QQYDNLPYTF DATA SEQUENCE GQGTKLEIK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.602 174.600 0.003 0.000 1.055 -1 S CA 0.000 58.201 58.200 0.002 0.000 1.107 -1 S CB 0.000 63.201 63.200 0.001 0.000 0.593 0 T N 3.025 117.583 114.554 0.007 0.000 2.907 0 T HA 0.242 4.589 4.350 -0.004 0.000 0.298 0 T C -0.082 174.625 174.700 0.011 0.000 1.017 0 T CA -0.309 61.797 62.100 0.009 0.000 1.118 0 T CB 0.206 69.082 68.868 0.012 0.000 0.948 0 T HN 0.456 nan 8.240 nan 0.000 0.531 1 D N 1.766 122.173 120.400 0.011 0.000 2.449 1 D HA 0.068 4.705 4.640 -0.004 0.000 0.236 1 D C 0.419 176.732 176.300 0.022 0.000 1.149 1 D CA 0.207 54.216 54.000 0.016 0.000 0.878 1 D CB 0.410 41.219 40.800 0.016 0.000 1.198 1 D HN 0.377 nan 8.370 nan 0.000 0.446 2 I N 1.707 122.293 120.570 0.025 0.000 2.416 2 I HA 0.018 4.185 4.170 -0.004 0.000 0.288 2 I C 0.896 177.030 176.117 0.029 0.000 1.051 2 I CA -0.091 61.225 61.300 0.027 0.000 1.375 2 I CB 0.505 38.519 38.000 0.023 0.000 1.407 2 I HN 0.106 nan 8.210 nan 0.000 0.516 3 Q N 6.771 126.592 119.800 0.035 0.000 2.274 3 Q HA 0.386 4.723 4.340 -0.004 0.000 0.256 3 Q C -1.109 174.918 176.000 0.044 0.000 0.927 3 Q CA -0.812 55.016 55.803 0.041 0.000 0.939 3 Q CB 1.033 29.797 28.738 0.043 0.000 1.201 3 Q HN 0.476 nan 8.270 nan 0.000 0.426 4 M N 3.005 122.632 119.600 0.044 0.000 2.149 4 M HA 0.275 4.752 4.480 -0.004 0.000 0.342 4 M C -0.781 175.560 176.300 0.069 0.000 1.068 4 M CA -0.337 54.987 55.300 0.040 0.000 0.991 4 M CB 1.258 33.857 32.600 -0.002 0.000 1.596 4 M HN 0.447 nan 8.290 nan 0.000 0.439 5 T N 3.488 118.093 114.554 0.085 0.000 2.781 5 T HA 0.352 4.700 4.350 -0.004 0.000 0.305 5 T C -0.016 174.757 174.700 0.122 0.000 1.001 5 T CA -0.378 61.779 62.100 0.096 0.000 0.950 5 T CB 0.728 69.648 68.868 0.087 0.000 0.955 5 T HN 0.556 nan 8.240 nan 0.000 0.471 6 Q N 2.428 122.305 119.800 0.128 0.000 2.256 6 Q HA 0.631 4.969 4.340 -0.004 0.000 0.257 6 Q C -0.886 175.206 176.000 0.152 0.000 0.936 6 Q CA -0.501 55.403 55.803 0.168 0.000 0.903 6 Q CB 1.128 29.972 28.738 0.176 0.000 1.263 6 Q HN 0.604 nan 8.270 nan 0.000 0.440 7 S N 4.062 119.865 115.700 0.172 0.000 2.536 7 S HA 0.682 5.149 4.470 -0.004 0.000 0.271 7 S C -2.773 171.908 174.600 0.134 0.000 1.134 7 S CA -1.368 56.911 58.200 0.131 0.000 0.897 7 S CB 1.696 64.961 63.200 0.108 0.000 1.094 7 S HN 0.580 nan 8.310 nan 0.000 0.473 8 P HA 0.307 nan 4.420 nan 0.000 0.282 8 P C 0.437 177.789 177.300 0.086 0.000 1.287 8 P CA -0.387 62.763 63.100 0.083 0.000 0.792 8 P CB 1.014 32.753 31.700 0.064 0.000 1.163 9 S N -0.591 115.150 115.700 0.069 0.000 2.395 9 S HA 0.024 4.491 4.470 -0.004 0.000 0.225 9 S C 0.798 175.433 174.600 0.058 0.000 1.027 9 S CA 1.082 59.320 58.200 0.062 0.000 0.965 9 S CB -0.491 62.740 63.200 0.052 0.000 0.812 9 S HN 0.727 nan 8.310 nan 0.000 0.482 10 S N 0.150 115.884 115.700 0.057 0.000 2.579 10 S HA 0.730 5.197 4.470 -0.004 0.000 0.272 10 S C -1.242 173.390 174.600 0.053 0.000 1.141 10 S CA -0.964 57.270 58.200 0.057 0.000 0.843 10 S CB 1.792 65.020 63.200 0.047 0.000 1.122 10 S HN 0.625 nan 8.310 nan 0.000 0.468 11 L N -1.798 119.458 121.223 0.055 0.000 2.540 11 L HA 0.970 5.307 4.340 -0.004 0.000 0.256 11 L C -0.642 176.252 176.870 0.040 0.000 1.001 11 L CA -0.653 54.213 54.840 0.042 0.000 0.843 11 L CB 1.487 43.568 42.059 0.036 0.000 1.436 11 L HN 0.744 nan 8.230 nan 0.000 0.410 12 S N 0.248 115.965 115.700 0.028 0.000 2.532 12 S HA 1.008 5.476 4.470 -0.004 0.000 0.301 12 S C -0.609 174.000 174.600 0.013 0.000 1.083 12 S CA 0.330 58.544 58.200 0.024 0.000 1.025 12 S CB 1.423 64.635 63.200 0.021 0.000 1.056 12 S HN 1.537 nan 8.310 nan 0.000 0.494 13 A N 2.303 125.129 122.820 0.010 0.000 2.581 13 A HA 0.787 5.105 4.320 -0.004 0.000 0.290 13 A C -0.779 176.803 177.584 -0.003 0.000 1.119 13 A CA -0.699 51.336 52.037 -0.003 0.000 0.670 13 A CB 1.015 20.006 19.000 -0.015 0.000 1.280 13 A HN 0.701 nan 8.150 nan 0.000 0.425 14 S N -0.589 115.104 115.700 -0.012 0.000 2.687 14 S HA 0.539 5.006 4.470 -0.004 0.000 0.283 14 S C 0.125 174.713 174.600 -0.019 0.000 1.170 14 S CA -0.532 57.661 58.200 -0.012 0.000 1.008 14 S CB 1.430 64.621 63.200 -0.015 0.000 1.026 14 S HN 0.834 nan 8.310 nan 0.000 0.541 15 V N 2.050 121.955 119.914 -0.015 0.000 2.720 15 V HA 0.292 4.409 4.120 -0.004 0.000 0.307 15 V C 1.544 177.617 176.094 -0.035 0.000 1.071 15 V CA 1.699 63.986 62.300 -0.021 0.000 1.199 15 V CB -0.177 31.638 31.823 -0.013 0.000 0.900 15 V HN 1.288 nan 8.190 nan 0.000 0.494 16 G N 3.547 112.316 108.800 -0.051 0.000 2.217 16 G HA2 -0.201 3.756 3.960 -0.004 0.000 0.246 16 G HA3 -0.201 3.756 3.960 -0.004 0.000 0.246 16 G C 0.020 174.873 174.900 -0.077 0.000 0.990 16 G CA 0.123 45.184 45.100 -0.065 0.000 0.627 16 G HN 0.677 nan 8.290 nan 0.000 0.522 17 D N 0.348 120.706 120.400 -0.071 0.000 2.362 17 D HA 0.384 5.021 4.640 -0.004 0.000 0.242 17 D C 0.954 177.191 176.300 -0.106 0.000 1.132 17 D CA -0.258 53.697 54.000 -0.074 0.000 0.907 17 D CB 0.628 41.394 40.800 -0.056 0.000 1.195 17 D HN 0.453 nan 8.370 nan 0.000 0.429 18 R N 1.252 121.688 120.500 -0.106 0.000 2.401 18 R HA 0.275 4.612 4.340 -0.004 0.000 0.299 18 R C -1.130 175.091 176.300 -0.133 0.000 1.064 18 R CA -0.293 55.725 56.100 -0.137 0.000 1.000 18 R CB 0.317 30.546 30.300 -0.119 0.000 0.973 18 R HN 0.119 nan 8.270 nan 0.000 0.438 19 V N 4.264 124.070 119.914 -0.180 0.000 2.459 19 V HA 0.333 4.450 4.120 -0.004 0.000 0.295 19 V C -0.327 175.655 176.094 -0.186 0.000 1.029 19 V CA -0.510 61.696 62.300 -0.157 0.000 0.874 19 V CB 2.071 33.789 31.823 -0.175 0.000 0.985 19 V HN 0.853 nan 8.190 nan 0.000 0.438 20 T N 6.399 120.887 114.554 -0.110 0.000 2.809 20 T HA 0.679 5.026 4.350 -0.004 0.000 0.284 20 T C -0.475 174.215 174.700 -0.016 0.000 0.992 20 T CA -0.155 61.890 62.100 -0.093 0.000 0.957 20 T CB 0.951 69.781 68.868 -0.063 0.000 0.942 20 T HN 0.370 nan 8.240 nan 0.000 0.439 21 I N 3.077 123.653 120.570 0.011 0.000 2.569 21 I HA 0.539 4.706 4.170 -0.004 0.000 0.296 21 I C 0.463 176.682 176.117 0.171 0.000 1.028 21 I CA -0.834 60.532 61.300 0.109 0.000 1.082 21 I CB 2.378 40.474 38.000 0.161 0.000 1.264 21 I HN 0.641 nan 8.210 nan 0.000 0.429 22 T N 1.163 115.872 114.554 0.257 0.000 2.932 22 T HA 0.615 4.963 4.350 -0.004 0.000 0.289 22 T C -0.891 174.074 174.700 0.441 0.000 1.039 22 T CA -0.809 61.493 62.100 0.337 0.000 1.024 22 T CB 1.894 70.886 68.868 0.207 0.000 1.090 22 T HN 0.695 nan 8.240 nan 0.000 0.496 23 c N 2.287 121.174 118.600 0.478 0.000 2.516 23 c HA 0.633 5.200 4.570 -0.004 0.000 0.338 23 c C -0.849 173.442 174.090 0.335 0.000 1.132 23 c CA -0.314 56.218 56.329 0.339 0.000 1.310 23 c CB 0.711 43.331 42.510 0.184 0.000 1.898 23 c HN 1.112 nan 8.230 nan 0.000 0.452 24 Q N 3.774 123.709 119.800 0.225 0.000 2.322 24 Q HA 0.710 5.047 4.340 -0.004 0.000 0.265 24 Q C -0.349 175.755 176.000 0.172 0.000 0.985 24 Q CA -0.269 55.657 55.803 0.205 0.000 0.849 24 Q CB 1.832 30.648 28.738 0.129 0.000 1.274 24 Q HN 0.966 nan 8.270 nan 0.000 0.449 25 A N 2.015 124.963 122.820 0.212 0.000 2.310 25 A HA 0.304 4.622 4.320 -0.004 0.000 0.299 25 A C 0.866 178.512 177.584 0.103 0.000 1.147 25 A CA -0.098 52.026 52.037 0.145 0.000 0.818 25 A CB 0.782 19.893 19.000 0.187 0.000 1.096 25 A HN 0.963 nan 8.150 nan 0.000 0.495 26 S N 0.888 116.631 115.700 0.072 0.000 2.474 26 S HA -0.014 4.453 4.470 -0.004 0.000 0.235 26 S C 0.622 175.253 174.600 0.051 0.000 0.997 26 S CA 1.035 59.269 58.200 0.056 0.000 0.949 26 S CB -0.480 62.746 63.200 0.044 0.000 0.766 26 S HN 0.978 nan 8.310 nan 0.000 0.517 27 Q N -0.448 119.387 119.800 0.058 0.000 2.565 27 Q HA 0.395 4.733 4.340 -0.004 0.000 0.294 27 Q C -1.861 174.183 176.000 0.073 0.000 1.005 27 Q CA -1.021 54.814 55.803 0.053 0.000 0.771 27 Q CB 0.624 29.386 28.738 0.040 0.000 1.486 27 Q HN 0.022 nan 8.270 nan 0.000 0.422 28 D N 1.645 122.083 120.400 0.064 0.000 2.401 28 D HA 0.108 4.745 4.640 -0.004 0.000 0.254 28 D C 0.369 176.729 176.300 0.100 0.000 1.192 28 D CA 0.159 54.206 54.000 0.079 0.000 0.885 28 D CB 0.608 41.439 40.800 0.052 0.000 1.147 28 D HN 0.594 nan 8.370 nan 0.000 0.478 29 I N 0.506 121.168 120.570 0.153 0.000 3.856 29 I HA 0.159 4.327 4.170 -0.004 0.000 0.330 29 I C 0.779 176.998 176.117 0.170 0.000 1.546 29 I CA -0.764 60.624 61.300 0.145 0.000 1.132 29 I CB 0.078 38.131 38.000 0.089 0.000 1.157 29 I HN 0.191 nan 8.210 nan 0.000 0.440 30 S N 3.381 119.158 115.700 0.129 0.000 4.112 30 S HA -0.327 4.140 4.470 -0.004 0.000 0.602 30 S C 0.927 175.548 174.600 0.035 0.000 1.939 30 S CA 2.004 60.220 58.200 0.027 0.000 4.230 30 S CB -1.131 62.024 63.200 -0.074 0.000 0.245 30 S HN 0.916 nan 8.310 nan 0.000 0.530 31 N N 0.902 119.462 118.700 -0.233 0.000 2.275 31 N HA 0.173 4.910 4.740 -0.004 0.000 0.236 31 N C -0.883 174.446 175.510 -0.302 0.000 1.154 31 N CA -0.052 52.910 53.050 -0.146 0.000 0.866 31 N CB -0.310 38.082 38.487 -0.159 0.000 1.093 31 N HN 0.568 nan 8.380 nan 0.000 0.515 32 Y N 1.150 121.353 120.300 -0.162 0.000 2.735 32 Y HA 0.432 4.979 4.550 -0.004 0.000 0.354 32 Y C -0.238 175.482 175.900 -0.300 0.000 1.288 32 Y CA -0.724 57.144 58.100 -0.387 0.000 1.836 32 Y CB -0.037 37.980 38.460 -0.739 0.000 1.920 32 Y HN 0.102 nan 8.280 nan 0.000 0.438 33 L N 2.205 123.351 121.223 -0.129 0.000 2.438 33 L HA 0.576 4.913 4.340 -0.004 0.000 0.270 33 L C -1.388 175.339 176.870 -0.237 0.000 0.972 33 L CA -0.443 54.178 54.840 -0.364 0.000 0.831 33 L CB 1.259 42.752 42.059 -0.944 0.000 1.273 33 L HN 0.186 nan 8.230 nan 0.000 0.405 34 N N 3.162 121.683 118.700 -0.298 0.000 2.404 34 N HA 0.530 5.268 4.740 -0.004 0.000 0.297 34 N C -1.783 173.420 175.510 -0.511 0.000 1.163 34 N CA -0.228 52.641 53.050 -0.301 0.000 0.864 34 N CB 1.590 39.878 38.487 -0.333 0.000 1.247 34 N HN 0.487 nan 8.380 nan 0.000 0.510 35 W N 0.684 121.797 121.300 -0.312 0.000 2.656 35 W HA 0.457 5.115 4.660 -0.003 0.000 0.327 35 W C -0.767 175.487 176.519 -0.443 0.000 1.041 35 W CA -0.494 56.677 57.345 -0.289 0.000 1.229 35 W CB 0.918 30.194 29.460 -0.306 0.000 1.397 35 W HN 0.356 nan 8.180 nan 0.000 0.479 36 Y N 1.170 121.589 120.300 0.198 0.000 2.485 36 Y HA 0.363 4.911 4.550 -0.004 0.000 0.345 36 Y C 0.059 175.992 175.900 0.055 0.000 0.998 36 Y CA -1.304 56.873 58.100 0.129 0.000 1.059 36 Y CB 2.045 40.607 38.460 0.171 0.000 1.234 36 Y HN 0.285 nan 8.280 nan 0.000 0.461 37 Q N 2.409 122.255 119.800 0.077 0.000 2.271 37 Q HA 0.379 4.716 4.340 -0.004 0.000 0.258 37 Q C -1.430 174.493 176.000 -0.128 0.000 0.936 37 Q CA -1.037 54.601 55.803 -0.274 0.000 0.909 37 Q CB 1.586 30.154 28.738 -0.282 0.000 1.253 37 Q HN 0.691 nan 8.270 nan 0.000 0.440 38 Q N 3.249 122.938 119.800 -0.185 0.000 2.333 38 Q HA 0.371 4.709 4.340 -0.004 0.000 0.268 38 Q C -1.727 174.214 176.000 -0.098 0.000 1.007 38 Q CA -0.262 55.496 55.803 -0.074 0.000 0.810 38 Q CB 1.405 30.151 28.738 0.013 0.000 1.264 38 Q HN 0.479 nan 8.270 nan 0.000 0.452 39 K N 4.263 124.625 120.400 -0.063 0.000 2.267 39 K HA 0.589 4.906 4.320 -0.004 0.000 0.246 39 K C -2.455 174.128 176.600 -0.029 0.000 0.954 39 K CA -2.225 54.038 56.287 -0.041 0.000 0.824 39 K CB 1.416 33.902 32.500 -0.024 0.000 1.167 39 K HN 0.469 nan 8.250 nan 0.000 0.431 40 P HA -0.035 nan 4.420 nan 0.000 0.265 40 P C 0.527 177.815 177.300 -0.020 0.000 1.193 40 P CA 0.787 63.876 63.100 -0.020 0.000 0.765 40 P CB 0.427 32.120 31.700 -0.011 0.000 0.823 41 G N 1.005 109.790 108.800 -0.026 0.000 2.184 41 G HA2 -0.219 3.738 3.960 -0.004 0.000 0.264 41 G HA3 -0.219 3.738 3.960 -0.004 0.000 0.264 41 G C 0.143 175.028 174.900 -0.024 0.000 0.975 41 G CA 0.108 45.194 45.100 -0.024 0.000 0.642 41 G HN 0.530 nan 8.290 nan 0.000 0.536 42 K N 0.226 120.610 120.400 -0.027 0.000 2.238 42 K HA 0.798 5.115 4.320 -0.004 0.000 0.239 42 K C 0.515 177.094 176.600 -0.034 0.000 0.987 42 K CA -0.138 56.135 56.287 -0.024 0.000 0.857 42 K CB 1.638 34.128 32.500 -0.016 0.000 1.154 42 K HN 0.663 nan 8.250 nan 0.000 0.439 43 A N 2.399 125.203 122.820 -0.026 0.000 2.498 43 A HA 0.271 4.589 4.320 -0.004 0.000 0.239 43 A C -2.123 175.448 177.584 -0.023 0.000 1.068 43 A CA -0.814 51.204 52.037 -0.032 0.000 0.766 43 A CB -0.738 18.254 19.000 -0.013 0.000 1.003 43 A HN 0.318 nan 8.150 nan 0.000 0.497 44 P HA 0.012 nan 4.420 nan 0.000 0.261 44 P C -0.493 176.899 177.300 0.154 0.000 1.173 44 P CA 0.499 63.597 63.100 -0.004 0.000 0.760 44 P CB 0.305 31.874 31.700 -0.218 0.000 0.783 45 K N 4.147 124.665 120.400 0.197 0.000 2.240 45 K HA 0.295 4.612 4.320 -0.004 0.000 0.271 45 K C -0.670 176.040 176.600 0.182 0.000 1.018 45 K CA -0.909 55.470 56.287 0.154 0.000 0.874 45 K CB 0.373 32.899 32.500 0.043 0.000 1.098 45 K HN 0.249 nan 8.250 nan 0.000 0.458 46 L N 6.283 127.572 121.223 0.110 0.000 2.418 46 L HA 0.124 4.461 4.340 -0.004 0.000 0.274 46 L C 0.111 176.928 176.870 -0.088 0.000 1.135 46 L CA 0.500 55.248 54.840 -0.153 0.000 0.870 46 L CB 0.492 42.481 42.059 -0.116 0.000 1.154 46 L HN 0.865 nan 8.230 nan 0.000 0.462 47 L N 5.356 126.515 121.223 -0.106 0.000 2.362 47 L HA 0.306 4.643 4.340 -0.004 0.000 0.204 47 L C -0.039 176.894 176.870 0.104 0.000 1.060 47 L CA 0.070 54.897 54.840 -0.022 0.000 0.827 47 L CB 0.124 42.155 42.059 -0.047 0.000 1.027 47 L HN 0.428 nan 8.230 nan 0.000 0.474 48 I N 0.047 120.703 120.570 0.142 0.000 2.534 48 I HA 0.266 4.433 4.170 -0.004 0.000 0.288 48 I C -1.122 175.091 176.117 0.160 0.000 1.077 48 I CA -0.641 60.773 61.300 0.190 0.000 1.051 48 I CB 1.755 39.969 38.000 0.357 0.000 1.234 48 I HN 0.009 nan 8.210 nan 0.000 0.425 49 Y N 2.394 122.719 120.300 0.042 0.000 2.524 49 Y HA 0.605 5.152 4.550 -0.004 0.000 0.344 49 Y C -0.038 175.904 175.900 0.070 0.000 1.012 49 Y CA -1.314 56.791 58.100 0.007 0.000 1.068 49 Y CB 0.887 39.326 38.460 -0.036 0.000 1.249 49 Y HN 0.558 nan 8.280 nan 0.000 0.468 50 D N 1.834 122.356 120.400 0.202 0.000 2.689 50 D HA -0.230 4.408 4.640 -0.004 0.000 0.237 50 D C 1.121 177.420 176.300 -0.001 0.000 1.148 50 D CA 1.675 55.731 54.000 0.094 0.000 0.656 50 D CB -1.238 39.632 40.800 0.116 0.000 1.050 50 D HN 1.445 nan 8.370 nan 0.000 0.426 51 A N -1.236 121.616 122.820 0.054 0.000 2.624 51 A HA -0.367 3.950 4.320 -0.004 0.000 0.235 51 A C 1.696 179.400 177.584 0.200 0.000 0.588 51 A CA 2.891 55.034 52.037 0.178 0.000 1.172 51 A CB -1.738 17.414 19.000 0.253 0.000 1.370 51 A HN 1.401 nan 8.150 nan 0.000 0.695 52 S N -1.128 114.597 115.700 0.041 0.000 2.911 52 S HA 0.379 4.846 4.470 -0.004 0.000 0.261 52 S C -0.213 174.321 174.600 -0.110 0.000 1.021 52 S CA 0.450 58.653 58.200 0.005 0.000 1.222 52 S CB -0.416 62.791 63.200 0.011 0.000 1.171 52 S HN 0.690 nan 8.310 nan 0.000 0.669 53 N N 1.968 120.485 118.700 -0.305 0.000 2.438 53 N HA 0.554 5.292 4.740 -0.004 0.000 0.282 53 N C -1.182 174.107 175.510 -0.368 0.000 1.037 53 N CA -0.624 52.129 53.050 -0.495 0.000 0.942 53 N CB 1.422 39.230 38.487 -1.132 0.000 1.136 53 N HN 0.221 nan 8.380 nan 0.000 0.481 54 L N 1.886 123.041 121.223 -0.113 0.000 2.360 54 L HA 0.228 4.566 4.340 -0.004 0.000 0.276 54 L C 0.336 177.319 176.870 0.189 0.000 1.121 54 L CA -0.283 54.586 54.840 0.049 0.000 0.845 54 L CB 0.238 42.337 42.059 0.066 0.000 1.143 54 L HN 0.517 nan 8.230 nan 0.000 0.452 55 E N 2.742 123.093 120.200 0.253 0.000 2.398 55 E HA 0.118 4.465 4.350 -0.004 0.000 0.263 55 E C -0.549 176.147 176.600 0.160 0.000 1.046 55 E CA -0.022 56.548 56.400 0.282 0.000 0.908 55 E CB 0.626 30.440 29.700 0.189 0.000 0.963 55 E HN 0.709 nan 8.360 nan 0.000 0.431 56 T N 3.632 118.257 114.554 0.118 0.000 2.871 56 T HA 0.346 4.693 4.350 -0.004 0.000 0.296 56 T C 1.069 175.809 174.700 0.066 0.000 0.998 56 T CA 0.770 62.918 62.100 0.080 0.000 1.162 56 T CB 0.159 69.055 68.868 0.046 0.000 0.947 56 T HN 0.828 nan 8.240 nan 0.000 0.536 57 G N 2.135 110.976 108.800 0.068 0.000 2.179 57 G HA2 -0.244 3.713 3.960 -0.004 0.000 0.260 57 G HA3 -0.244 3.713 3.960 -0.004 0.000 0.260 57 G C 0.203 175.152 174.900 0.081 0.000 0.977 57 G CA -0.046 45.092 45.100 0.064 0.000 0.641 57 G HN 0.790 nan 8.290 nan 0.000 0.533 58 V N 2.200 122.173 119.914 0.097 0.000 2.546 58 V HA 0.450 4.568 4.120 -0.004 0.000 0.284 58 V C -1.310 174.901 176.094 0.194 0.000 1.050 58 V CA -1.395 60.983 62.300 0.130 0.000 0.981 58 V CB 1.335 33.217 31.823 0.099 0.000 0.990 58 V HN 0.130 nan 8.190 nan 0.000 0.474 59 P HA 0.056 nan 4.420 nan 0.000 0.266 59 P C 0.744 178.168 177.300 0.208 0.000 1.195 59 P CA 0.076 63.311 63.100 0.225 0.000 0.768 59 P CB 0.487 32.326 31.700 0.232 0.000 0.838 60 S N 2.951 118.699 115.700 0.080 0.000 2.555 60 S HA -0.142 4.325 4.470 -0.004 0.000 0.230 60 S C 1.424 175.994 174.600 -0.049 0.000 0.978 60 S CA 0.194 58.416 58.200 0.036 0.000 0.934 60 S CB -0.682 62.523 63.200 0.009 0.000 0.766 60 S HN 0.539 nan 8.310 nan 0.000 0.533 61 R N -0.079 120.333 120.500 -0.146 0.000 2.285 61 R HA 0.092 4.430 4.340 -0.004 0.000 0.213 61 R C -0.494 175.532 176.300 -0.457 0.000 1.068 61 R CA 0.425 56.330 56.100 -0.326 0.000 1.004 61 R CB -0.630 29.403 30.300 -0.446 0.000 0.873 61 R HN 0.399 nan 8.270 nan 0.000 0.467 62 F N 2.044 121.906 119.950 -0.147 0.000 2.411 62 F HA 0.306 4.830 4.527 -0.004 0.000 0.350 62 F C 0.514 176.186 175.800 -0.212 0.000 1.114 62 F CA -0.352 57.506 58.000 -0.236 0.000 1.135 62 F CB 1.567 40.548 39.000 -0.032 0.000 1.120 62 F HN 0.086 nan 8.300 nan 0.000 0.495 63 S N 1.433 117.016 115.700 -0.195 0.000 2.607 63 S HA 0.959 5.426 4.470 -0.004 0.000 0.273 63 S C -0.710 173.794 174.600 -0.159 0.000 1.148 63 S CA -0.773 57.351 58.200 -0.127 0.000 0.833 63 S CB 1.862 64.983 63.200 -0.132 0.000 1.130 63 S HN 0.930 nan 8.310 nan 0.000 0.470 64 G N 0.153 108.940 108.800 -0.021 0.000 2.612 64 G HA2 0.749 4.707 3.960 -0.004 0.000 0.298 64 G HA3 0.749 4.707 3.960 -0.004 0.000 0.298 64 G C -0.871 174.089 174.900 0.100 0.000 1.336 64 G CA -0.399 44.737 45.100 0.060 0.000 0.953 64 G HN 1.601 nan 8.290 nan 0.000 0.482 65 S N -1.088 114.709 115.700 0.161 0.000 2.638 65 S HA 0.967 5.434 4.470 -0.004 0.000 0.274 65 S C -0.110 174.614 174.600 0.208 0.000 1.157 65 S CA -0.090 58.190 58.200 0.134 0.000 0.826 65 S CB 1.813 65.039 63.200 0.043 0.000 1.139 65 S HN 2.670 nan 8.310 nan 0.000 0.474 66 G N -0.320 108.533 108.800 0.088 0.000 2.428 66 G HA2 0.415 4.372 3.960 -0.004 0.000 0.681 66 G HA3 0.415 4.372 3.960 -0.004 0.000 0.681 66 G C -0.759 174.062 174.900 -0.132 0.000 1.340 66 G CA -0.212 44.822 45.100 -0.110 0.000 0.915 66 G HN 1.727 nan 8.290 nan 0.000 0.645 67 S N -0.390 115.078 115.700 -0.388 0.000 2.542 67 S HA 0.857 5.324 4.470 -0.004 0.000 0.276 67 S C 0.858 175.285 174.600 -0.288 0.000 1.148 67 S CA 1.429 59.520 58.200 -0.182 0.000 0.886 67 S CB 1.035 64.202 63.200 -0.055 0.000 1.109 67 S HN 2.962 nan 8.310 nan 0.000 0.458 68 G N 3.018 111.773 108.800 -0.075 0.000 4.257 68 G HA2 -0.295 3.662 3.960 -0.004 0.000 0.270 68 G HA3 -0.295 3.662 3.960 -0.004 0.000 0.270 68 G C 0.897 175.812 174.900 0.024 0.000 1.717 68 G CA 1.163 46.246 45.100 -0.029 0.000 1.170 68 G HN 1.890 nan 8.290 nan 0.000 0.642 69 T N -2.555 111.909 114.554 -0.150 0.000 2.966 69 T HA 0.435 4.783 4.350 -0.004 0.000 0.254 69 T C -0.068 174.566 174.700 -0.109 0.000 0.961 69 T CA 1.179 63.286 62.100 0.012 0.000 0.915 69 T CB 0.874 69.757 68.868 0.026 0.000 1.186 69 T HN 0.374 nan 8.240 nan 0.000 0.505 70 D N 1.172 121.296 120.400 -0.460 0.000 2.414 70 D HA 0.626 5.264 4.640 -0.004 0.000 0.232 70 D C -1.368 174.629 176.300 -0.505 0.000 1.070 70 D CA -0.336 53.493 54.000 -0.286 0.000 0.839 70 D CB 0.866 41.578 40.800 -0.147 0.000 1.079 70 D HN 0.269 nan 8.370 nan 0.000 0.521 71 F N 0.443 120.488 119.950 0.158 0.000 2.561 71 F HA 0.598 5.122 4.527 -0.005 0.000 0.321 71 F C 0.562 176.562 175.800 0.333 0.000 1.065 71 F CA -0.859 57.294 58.000 0.255 0.000 0.934 71 F CB 2.223 41.412 39.000 0.316 0.000 1.215 71 F HN 0.016 nan 8.300 nan 0.000 0.471 72 T N -0.344 114.488 114.554 0.464 0.000 2.928 72 T HA 0.565 4.912 4.350 -0.004 0.000 0.296 72 T C -1.363 173.365 174.700 0.048 0.000 1.000 72 T CA -0.586 61.661 62.100 0.246 0.000 0.989 72 T CB 1.248 70.175 68.868 0.098 0.000 1.005 72 T HN 0.432 nan 8.240 nan 0.000 0.442 73 F N 2.463 122.108 119.950 -0.508 0.000 2.443 73 F HA 0.701 5.226 4.527 -0.003 0.000 0.335 73 F C -0.483 175.027 175.800 -0.483 0.000 1.104 73 F CA -0.202 57.256 58.000 -0.903 0.000 1.013 73 F CB 1.790 39.574 39.000 -2.026 0.000 1.136 73 F HN 0.727 nan 8.300 nan 0.000 0.470 74 T N 7.268 121.275 114.554 -0.912 0.000 2.861 74 T HA 0.538 4.885 4.350 -0.004 0.000 0.287 74 T C -0.451 173.685 174.700 -0.940 0.000 1.003 74 T CA -0.501 61.164 62.100 -0.723 0.000 0.977 74 T CB 1.349 69.975 68.868 -0.404 0.000 0.996 74 T HN 0.416 nan 8.240 nan 0.000 0.448 75 I N 2.886 123.021 120.570 -0.725 0.000 2.330 75 I HA 0.199 4.366 4.170 -0.004 0.000 0.286 75 I C 1.537 177.387 176.117 -0.445 0.000 1.025 75 I CA -0.560 60.347 61.300 -0.655 0.000 1.197 75 I CB 1.493 39.151 38.000 -0.570 0.000 1.358 75 I HN 0.770 nan 8.210 nan 0.000 0.467 76 S N 3.214 118.673 115.700 -0.402 0.000 2.453 76 S HA -0.040 4.427 4.470 -0.004 0.000 0.231 76 S C 0.753 175.219 174.600 -0.223 0.000 1.005 76 S CA 0.357 58.395 58.200 -0.270 0.000 0.949 76 S CB -0.159 62.906 63.200 -0.225 0.000 0.774 76 S HN 0.703 nan 8.310 nan 0.000 0.510 77 S N 1.015 116.564 115.700 -0.252 0.000 2.737 77 S HA 0.550 5.017 4.470 -0.004 0.000 0.269 77 S C -0.968 173.515 174.600 -0.195 0.000 1.150 77 S CA -0.914 57.174 58.200 -0.186 0.000 1.077 77 S CB 0.940 64.054 63.200 -0.143 0.000 1.075 77 S HN 0.279 nan 8.310 nan 0.000 0.476 78 L N 3.593 124.722 121.223 -0.156 0.000 2.513 78 L HA 0.348 4.685 4.340 -0.004 0.000 0.272 78 L C -0.250 176.579 176.870 -0.069 0.000 1.187 78 L CA 1.211 55.980 54.840 -0.117 0.000 0.895 78 L CB 0.140 42.154 42.059 -0.075 0.000 1.147 78 L HN 0.712 nan 8.230 nan 0.000 0.483 79 Q N 6.061 125.836 119.800 -0.042 0.000 2.301 79 Q HA 0.416 4.754 4.340 -0.004 0.000 0.267 79 Q C -1.867 174.157 176.000 0.041 0.000 1.035 79 Q CA -2.119 53.682 55.803 -0.004 0.000 0.856 79 Q CB 0.993 29.730 28.738 -0.002 0.000 1.337 79 Q HN 0.372 nan 8.270 nan 0.000 0.450 80 P HA -0.215 nan 4.420 nan 0.000 0.216 80 P C 0.900 178.248 177.300 0.079 0.000 1.150 80 P CA 1.484 64.616 63.100 0.053 0.000 0.843 80 P CB 0.333 32.056 31.700 0.038 0.000 0.787 81 E N -0.728 119.525 120.200 0.088 0.000 2.409 81 E HA -0.153 4.194 4.350 -0.004 0.000 0.198 81 E C 0.481 177.184 176.600 0.172 0.000 1.024 81 E CA 1.005 57.471 56.400 0.111 0.000 0.861 81 E CB -0.820 28.944 29.700 0.106 0.000 0.788 81 E HN 0.304 nan 8.360 nan 0.000 0.521 82 D N 0.834 121.358 120.400 0.207 0.000 2.340 82 D HA 0.078 4.716 4.640 -0.004 0.000 0.220 82 D C 0.430 176.947 176.300 0.362 0.000 1.039 82 D CA -0.055 54.158 54.000 0.355 0.000 0.866 82 D CB 0.248 41.247 40.800 0.332 0.000 0.913 82 D HN 0.142 nan 8.370 nan 0.000 0.523 83 I N 1.800 122.502 120.570 0.220 0.000 2.587 83 I HA 0.292 4.459 4.170 -0.004 0.000 0.284 83 I C 0.791 176.999 176.117 0.152 0.000 1.134 83 I CA -0.037 61.376 61.300 0.189 0.000 1.410 83 I CB -0.625 37.444 38.000 0.116 0.000 1.392 83 I HN -0.097 nan 8.210 nan 0.000 0.545 84 A N 5.265 128.182 122.820 0.162 0.000 2.361 84 A HA 0.630 4.947 4.320 -0.004 0.000 0.297 84 A C -0.629 176.945 177.584 -0.016 0.000 1.036 84 A CA -0.632 51.402 52.037 -0.006 0.000 0.589 84 A CB 0.710 19.595 19.000 -0.191 0.000 1.418 84 A HN 0.446 nan 8.150 nan 0.000 0.539 85 T N 0.831 115.290 114.554 -0.159 0.000 2.824 85 T HA 0.663 5.011 4.350 -0.004 0.000 0.280 85 T C -1.376 173.105 174.700 -0.364 0.000 0.995 85 T CA 0.236 62.257 62.100 -0.131 0.000 1.009 85 T CB 0.463 69.274 68.868 -0.094 0.000 0.955 85 T HN 0.370 nan 8.240 nan 0.000 0.452 86 Y N 1.739 121.980 120.300 -0.099 0.000 2.446 86 Y HA 0.494 5.041 4.550 -0.004 0.000 0.338 86 Y C 0.756 176.556 175.900 -0.166 0.000 1.055 86 Y CA -0.867 57.206 58.100 -0.046 0.000 1.101 86 Y CB 1.424 39.859 38.460 -0.041 0.000 1.221 86 Y HN 0.596 nan 8.280 nan 0.000 0.460 87 H N 0.742 119.996 119.070 0.307 0.000 2.806 87 H HA 0.414 4.968 4.556 -0.004 0.000 0.367 87 H C -0.872 174.590 175.328 0.223 0.000 1.136 87 H CA -1.077 55.153 56.048 0.303 0.000 1.178 87 H CB 1.770 31.746 29.762 0.357 0.000 1.718 87 H HN 0.877 nan 8.280 nan 0.000 0.540 88 c N 1.959 120.550 118.600 -0.016 0.000 2.463 88 c HA 0.610 5.177 4.570 -0.004 0.000 0.380 88 c C 0.156 174.044 174.090 -0.336 0.000 1.264 88 c CA -0.559 55.354 56.329 -0.694 0.000 2.161 88 c CB 0.841 42.590 42.510 -1.268 0.000 2.515 88 c HN 0.793 nan 8.230 nan 0.000 0.565 89 Q N 1.933 121.448 119.800 -0.476 0.000 2.331 89 Q HA 0.460 4.797 4.340 -0.004 0.000 0.272 89 Q C -1.302 174.451 176.000 -0.411 0.000 1.062 89 Q CA -0.122 55.340 55.803 -0.568 0.000 0.806 89 Q CB 2.174 30.362 28.738 -0.916 0.000 1.312 89 Q HN 0.962 nan 8.270 nan 0.000 0.431 90 Q N 2.043 121.651 119.800 -0.320 0.000 2.222 90 Q HA 0.321 4.659 4.340 -0.004 0.000 0.252 90 Q C -0.858 175.046 176.000 -0.160 0.000 0.926 90 Q CA -0.295 55.379 55.803 -0.215 0.000 0.899 90 Q CB 0.814 29.454 28.738 -0.163 0.000 1.250 90 Q HN 0.697 nan 8.270 nan 0.000 0.441 91 Y N -0.534 119.545 120.300 -0.367 0.000 2.721 91 Y HA 0.427 4.974 4.550 -0.005 0.000 0.251 91 Y C 0.168 175.831 175.900 -0.395 0.000 1.136 91 Y CA -0.834 56.846 58.100 -0.700 0.000 1.142 91 Y CB 0.133 37.933 38.460 -1.099 0.000 1.212 91 Y HN 0.769 nan 8.280 nan 0.000 0.565 92 D N 1.682 121.853 120.400 -0.382 0.000 2.144 92 D HA -0.116 4.521 4.640 -0.004 0.000 0.199 92 D C -0.119 176.077 176.300 -0.175 0.000 0.984 92 D CA 1.609 55.390 54.000 -0.365 0.000 0.834 92 D CB 0.247 40.989 40.800 -0.095 0.000 0.955 92 D HN 0.427 nan 8.370 nan 0.000 0.465 93 N N -1.099 117.616 118.700 0.025 0.000 2.406 93 N HA 0.239 4.977 4.740 -0.004 0.000 0.283 93 N C -1.613 174.004 175.510 0.178 0.000 1.074 93 N CA -0.538 52.565 53.050 0.088 0.000 0.916 93 N CB 1.262 39.760 38.487 0.019 0.000 1.639 93 N HN -0.114 nan 8.380 nan 0.000 0.485 94 L N 3.010 124.263 121.223 0.050 0.000 2.485 94 L HA 0.322 4.659 4.340 -0.004 0.000 0.275 94 L C -1.462 175.364 176.870 -0.074 0.000 1.207 94 L CA -1.190 53.545 54.840 -0.174 0.000 0.855 94 L CB 0.122 41.988 42.059 -0.321 0.000 1.114 94 L HN 0.467 nan 8.230 nan 0.000 0.485 95 P HA 0.050 nan 4.420 nan 0.000 0.276 95 P C -1.190 176.125 177.300 0.025 0.000 1.230 95 P CA -0.299 62.735 63.100 -0.111 0.000 0.776 95 P CB 0.377 32.045 31.700 -0.053 0.000 0.888 96 Y N 1.303 121.581 120.300 -0.036 0.000 2.526 96 Y HA 0.251 4.799 4.550 -0.004 0.000 0.330 96 Y C 1.505 177.349 175.900 -0.093 0.000 1.156 96 Y CA -0.322 57.733 58.100 -0.076 0.000 1.419 96 Y CB -0.254 38.152 38.460 -0.089 0.000 1.250 96 Y HN 0.321 nan 8.280 nan 0.000 0.540 97 T N 0.690 115.260 114.554 0.026 0.000 2.876 97 T HA 0.733 5.080 4.350 -0.004 0.000 0.289 97 T C -0.882 173.759 174.700 -0.098 0.000 1.014 97 T CA -0.856 61.257 62.100 0.021 0.000 0.986 97 T CB 1.324 70.216 68.868 0.041 0.000 1.021 97 T HN 0.213 nan 8.240 nan 0.000 0.458 98 F N 0.654 120.590 119.950 -0.023 0.000 2.470 98 F HA 0.665 5.189 4.527 -0.005 0.000 0.329 98 F C 1.314 177.120 175.800 0.009 0.000 1.072 98 F CA -0.384 57.596 58.000 -0.034 0.000 0.989 98 F CB 1.601 40.547 39.000 -0.090 0.000 1.193 98 F HN 0.985 nan 8.300 nan 0.000 0.481 99 G N 0.902 109.848 108.800 0.243 0.000 2.634 99 G HA2 0.150 4.107 3.960 -0.004 0.000 0.255 99 G HA3 0.150 4.107 3.960 -0.004 0.000 0.255 99 G C 0.273 175.348 174.900 0.292 0.000 1.205 99 G CA -0.329 44.894 45.100 0.204 0.000 0.884 99 G HN 0.745 nan 8.290 nan 0.000 0.549 100 Q N -0.513 119.405 119.800 0.196 0.000 2.364 100 Q HA 0.261 4.599 4.340 -0.004 0.000 0.207 100 Q C 1.351 177.454 176.000 0.172 0.000 0.970 100 Q CA 1.276 57.183 55.803 0.173 0.000 0.888 100 Q CB -0.034 28.770 28.738 0.110 0.000 0.951 100 Q HN 1.189 nan 8.270 nan 0.000 0.469 101 G N -0.983 107.876 108.800 0.097 0.000 2.663 101 G HA2 -0.131 3.827 3.960 -0.004 0.000 0.686 101 G HA3 -0.131 3.827 3.960 -0.004 0.000 0.686 101 G C -0.730 174.131 174.900 -0.064 0.000 1.246 101 G CA -0.572 44.373 45.100 -0.259 0.000 0.795 101 G HN -0.007 nan 8.290 nan 0.000 0.627 102 T N 1.552 116.079 114.554 -0.044 0.000 2.840 102 T HA 0.528 4.876 4.350 -0.004 0.000 0.287 102 T C 0.091 174.852 174.700 0.102 0.000 0.991 102 T CA -0.605 61.539 62.100 0.073 0.000 0.964 102 T CB 1.654 70.612 68.868 0.151 0.000 0.954 102 T HN 0.698 nan 8.240 nan 0.000 0.438 103 K N 4.417 124.864 120.400 0.079 0.000 2.227 103 K HA 0.515 4.832 4.320 -0.004 0.000 0.280 103 K C -0.633 176.040 176.600 0.120 0.000 1.041 103 K CA -0.598 55.743 56.287 0.092 0.000 0.905 103 K CB 0.505 33.037 32.500 0.053 0.000 1.068 103 K HN 0.523 nan 8.250 nan 0.000 0.470 104 L N 3.567 124.892 121.223 0.170 0.000 2.343 104 L HA 0.462 4.799 4.340 -0.004 0.000 0.275 104 L C -0.085 176.850 176.870 0.108 0.000 1.056 104 L CA -0.635 54.293 54.840 0.147 0.000 0.804 104 L CB 1.493 43.676 42.059 0.207 0.000 1.203 104 L HN 0.703 nan 8.230 nan 0.000 0.440 105 E N 1.886 122.132 120.200 0.077 0.000 2.367 105 E HA 0.459 4.806 4.350 -0.004 0.000 0.273 105 E C -1.244 175.384 176.600 0.046 0.000 0.903 105 E CA -0.950 55.486 56.400 0.059 0.000 0.764 105 E CB 2.993 32.721 29.700 0.046 0.000 1.252 105 E HN 0.295 nan 8.360 nan 0.000 0.446 106 I N 2.509 123.103 120.570 0.040 0.000 2.496 106 I HA 0.074 4.241 4.170 -0.004 0.000 0.285 106 I C 0.914 177.044 176.117 0.021 0.000 1.080 106 I CA 0.042 61.359 61.300 0.028 0.000 1.404 106 I CB 0.361 38.376 38.000 0.026 0.000 1.403 106 I HN 0.548 nan 8.210 nan 0.000 0.539 107 K N 0.000 120.409 120.400 0.014 0.000 2.780 107 K HA 0.000 4.317 4.320 -0.004 0.000 0.191 107 K CA 0.000 56.294 56.287 0.011 0.000 0.838 107 K CB 0.000 32.504 32.500 0.006 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543