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 1hsh_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQFSLWKRPV VTAYIEGQPV EVLLDTGADD SIVAGIELGN NYSPKIVGGI DATA SEQUENCE GGFINTKEYK NVEIEVLNKK VRATIMTGDT PINIFGRNIL TALGMSLNL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.186 177.300 -0.189 0.000 1.155 1 P CA 0.000 63.044 63.100 -0.093 0.000 0.800 1 P CB 0.000 31.685 31.700 -0.025 0.000 0.726 2 Q N 0.733 120.208 119.800 -0.542 0.000 3.660 2 Q HA 0.243 4.583 4.340 -0.000 0.000 0.194 2 Q C -1.491 174.296 176.000 -0.356 0.000 0.872 2 Q CA -0.125 55.519 55.803 -0.265 0.000 0.756 2 Q CB 0.249 28.906 28.738 -0.136 0.000 1.443 2 Q HN 0.007 nan 8.270 nan 0.000 0.460 3 F N 1.446 121.408 119.950 0.019 0.000 2.445 3 F HA 0.242 4.767 4.527 -0.003 0.000 0.359 3 F C 1.312 177.122 175.800 0.016 0.000 1.101 3 F CA -0.277 57.736 58.000 0.021 0.000 1.177 3 F CB 0.919 39.925 39.000 0.010 0.000 1.110 3 F HN 0.186 nan 8.300 nan 0.000 0.522 4 S N 3.971 119.741 115.700 0.116 0.000 2.580 4 S HA 0.413 4.883 4.470 -0.000 0.000 0.274 4 S C 0.179 174.818 174.600 0.065 0.000 1.329 4 S CA -0.818 57.440 58.200 0.097 0.000 1.036 4 S CB 0.770 64.111 63.200 0.234 0.000 0.919 4 S HN 0.671 nan 8.310 nan 0.000 0.515 5 L N 2.065 123.213 121.223 -0.125 0.000 2.783 5 L HA 0.283 4.623 4.340 -0.000 0.000 0.236 5 L C 0.688 177.457 176.870 -0.168 0.000 1.225 5 L CA -0.246 54.519 54.840 -0.124 0.000 1.026 5 L CB -0.579 41.379 42.059 -0.168 0.000 1.314 5 L HN 0.794 nan 8.230 nan 0.000 0.489 6 W N 1.058 122.378 121.300 0.034 0.000 2.418 6 W HA -0.077 4.581 4.660 -0.004 0.000 0.292 6 W C 1.073 177.604 176.519 0.019 0.000 1.213 6 W CA 0.134 57.492 57.345 0.021 0.000 1.283 6 W CB 0.313 29.783 29.460 0.016 0.000 1.119 6 W HN 0.041 nan 8.180 nan 0.000 0.542 7 K N -0.295 120.244 120.400 0.231 0.000 2.258 7 K HA 0.482 4.802 4.320 -0.000 0.000 0.236 7 K C -0.553 176.095 176.600 0.080 0.000 1.008 7 K CA -1.150 55.218 56.287 0.135 0.000 0.869 7 K CB 0.462 33.033 32.500 0.119 0.000 1.171 7 K HN -0.343 nan 8.250 nan 0.000 0.447 8 R N 2.122 122.651 120.500 0.047 0.000 2.504 8 R HA 0.039 4.379 4.340 -0.000 0.000 0.291 8 R C -1.860 174.451 176.300 0.019 0.000 0.974 8 R CA -0.785 55.324 56.100 0.015 0.000 1.077 8 R CB -0.020 30.279 30.300 -0.002 0.000 0.926 8 R HN 0.486 nan 8.270 nan 0.000 0.407 9 P HA 0.034 nan 4.420 nan 0.000 0.260 9 P C -0.968 176.262 177.300 -0.118 0.000 1.651 9 P CA 0.038 63.120 63.100 -0.030 0.000 1.139 9 P CB 0.508 32.148 31.700 -0.100 0.000 1.756 10 V N 4.749 124.626 119.914 -0.061 0.000 2.398 10 V HA 0.337 4.457 4.120 -0.000 0.000 0.286 10 V C 0.879 176.918 176.094 -0.091 0.000 1.026 10 V CA -0.632 61.604 62.300 -0.107 0.000 0.868 10 V CB 1.852 33.630 31.823 -0.075 0.000 0.982 10 V HN 0.357 nan 8.190 nan 0.000 0.443 11 V N 1.926 121.738 119.914 -0.171 0.000 3.166 11 V HA 0.726 4.846 4.120 -0.000 0.000 0.317 11 V C -0.001 175.975 176.094 -0.195 0.000 1.136 11 V CA -0.686 61.540 62.300 -0.123 0.000 1.035 11 V CB 1.978 33.736 31.823 -0.109 0.000 1.110 11 V HN 0.701 nan 8.190 nan 0.000 0.450 12 T N 2.095 116.546 114.554 -0.171 0.000 2.771 12 T HA 0.747 5.097 4.350 -0.000 0.000 0.291 12 T C 0.073 174.544 174.700 -0.382 0.000 0.954 12 T CA 0.345 62.279 62.100 -0.277 0.000 1.045 12 T CB 0.974 69.702 68.868 -0.234 0.000 0.917 12 T HN 1.313 nan 8.240 nan 0.000 0.484 13 A N 2.942 125.475 122.820 -0.478 0.000 2.330 13 A HA 0.779 5.099 4.320 -0.000 0.000 0.329 13 A C -1.455 175.738 177.584 -0.652 0.000 1.135 13 A CA -0.804 50.985 52.037 -0.414 0.000 0.817 13 A CB 0.797 19.625 19.000 -0.286 0.000 1.269 13 A HN 0.785 nan 8.150 nan 0.000 0.469 14 Y N 0.604 120.935 120.300 0.053 0.000 2.342 14 Y HA 0.491 5.042 4.550 0.002 0.000 0.338 14 Y C 0.017 175.960 175.900 0.071 0.000 0.965 14 Y CA -0.488 57.638 58.100 0.044 0.000 1.159 14 Y CB 1.248 39.727 38.460 0.032 0.000 1.157 14 Y HN 0.397 nan 8.280 nan 0.000 0.486 15 I N 4.290 124.935 120.570 0.126 0.000 2.307 15 I HA 0.160 4.330 4.170 -0.000 0.000 0.289 15 I C -0.090 176.074 176.117 0.078 0.000 1.021 15 I CA -0.468 60.895 61.300 0.105 0.000 1.224 15 I CB 0.906 38.954 38.000 0.080 0.000 1.376 15 I HN 0.673 nan 8.210 nan 0.000 0.470 16 E N 5.134 125.378 120.200 0.072 0.000 2.360 16 E HA -0.275 4.075 4.350 -0.000 0.000 0.238 16 E C 1.089 177.724 176.600 0.059 0.000 1.186 16 E CA 0.939 57.367 56.400 0.047 0.000 0.719 16 E CB -1.181 28.525 29.700 0.009 0.000 1.236 16 E HN 1.207 nan 8.360 nan 0.000 0.386 17 G N 0.115 108.978 108.800 0.105 0.000 2.241 17 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.244 17 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.244 17 G C 0.223 175.226 174.900 0.172 0.000 0.998 17 G CA 0.554 45.713 45.100 0.098 0.000 0.621 17 G HN 0.407 nan 8.290 nan 0.000 0.519 18 Q N 2.056 121.951 119.800 0.158 0.000 2.294 18 Q HA 0.510 4.850 4.340 -0.000 0.000 0.257 18 Q C -2.359 173.731 176.000 0.150 0.000 0.955 18 Q CA -2.091 53.794 55.803 0.136 0.000 0.936 18 Q CB 1.517 30.288 28.738 0.054 0.000 1.188 18 Q HN 0.290 nan 8.270 nan 0.000 0.420 19 P HA 0.062 nan 4.420 nan 0.000 0.276 19 P C -1.169 176.061 177.300 -0.117 0.000 1.230 19 P CA -0.113 62.940 63.100 -0.077 0.000 0.776 19 P CB 1.017 32.767 31.700 0.084 0.000 0.888 20 V N -0.239 119.542 119.914 -0.221 0.000 2.971 20 V HA 0.555 4.675 4.120 -0.000 0.000 0.309 20 V C -0.632 175.314 176.094 -0.245 0.000 1.130 20 V CA -1.023 61.170 62.300 -0.177 0.000 0.964 20 V CB 2.528 34.266 31.823 -0.143 0.000 1.029 20 V HN 0.245 nan 8.190 nan 0.000 0.427 21 E N 2.483 122.564 120.200 -0.198 0.000 2.200 21 E HA 0.606 4.956 4.350 -0.000 0.000 0.283 21 E C -0.374 176.067 176.600 -0.265 0.000 1.015 21 E CA -0.244 56.027 56.400 -0.215 0.000 0.819 21 E CB 1.958 31.575 29.700 -0.139 0.000 1.081 21 E HN 1.133 nan 8.360 nan 0.000 0.397 22 V N 0.580 120.272 119.914 -0.369 0.000 2.789 22 V HA 0.499 4.618 4.120 -0.000 0.000 0.311 22 V C -0.547 175.344 176.094 -0.338 0.000 1.073 22 V CA -1.307 60.720 62.300 -0.455 0.000 0.921 22 V CB 1.807 33.008 31.823 -1.037 0.000 1.009 22 V HN 0.484 nan 8.190 nan 0.000 0.426 23 L N 5.017 126.108 121.223 -0.221 0.000 2.281 23 L HA 0.537 4.877 4.340 -0.000 0.000 0.285 23 L C -0.304 176.489 176.870 -0.128 0.000 1.074 23 L CA -0.035 54.713 54.840 -0.154 0.000 0.817 23 L CB 0.635 42.640 42.059 -0.091 0.000 1.168 23 L HN 0.729 nan 8.230 nan 0.000 0.434 24 L N 5.293 126.421 121.223 -0.157 0.000 2.325 24 L HA 0.304 4.644 4.340 -0.000 0.000 0.284 24 L C -0.420 176.407 176.870 -0.071 0.000 1.089 24 L CA -0.054 54.719 54.840 -0.111 0.000 0.836 24 L CB 0.314 42.227 42.059 -0.243 0.000 1.184 24 L HN 0.605 nan 8.230 nan 0.000 0.444 25 D N 1.887 122.276 120.400 -0.017 0.000 2.462 25 D HA 0.125 4.765 4.640 -0.000 0.000 0.245 25 D C 1.111 177.404 176.300 -0.011 0.000 1.122 25 D CA -0.414 53.575 54.000 -0.017 0.000 0.864 25 D CB 1.606 42.404 40.800 -0.004 0.000 1.098 25 D HN 0.570 nan 8.370 nan 0.000 0.541 26 T N -0.056 114.485 114.554 -0.020 0.000 2.995 26 T HA 0.026 4.376 4.350 -0.000 0.000 0.269 26 T C 1.736 176.427 174.700 -0.015 0.000 1.091 26 T CA 0.763 62.853 62.100 -0.016 0.000 1.128 26 T CB 0.032 68.889 68.868 -0.018 0.000 0.891 26 T HN 0.317 nan 8.240 nan 0.000 0.492 27 G N 0.852 109.642 108.800 -0.017 0.000 2.813 27 G HA2 0.465 4.425 3.960 -0.000 0.000 0.209 27 G HA3 0.465 4.425 3.960 -0.000 0.000 0.209 27 G C 0.521 175.412 174.900 -0.015 0.000 1.150 27 G CA 0.042 45.131 45.100 -0.017 0.000 0.785 27 G HN 0.815 nan 8.290 nan 0.000 0.535 28 A N 0.545 123.359 122.820 -0.010 0.000 2.289 28 A HA 0.476 4.796 4.320 -0.000 0.000 0.298 28 A C 0.823 178.404 177.584 -0.005 0.000 1.208 28 A CA -0.440 51.594 52.037 -0.006 0.000 0.845 28 A CB 0.628 19.631 19.000 0.005 0.000 1.125 28 A HN 0.111 nan 8.150 nan 0.000 0.517 29 D N 1.077 121.474 120.400 -0.005 0.000 2.183 29 D HA -0.039 4.601 4.640 -0.000 0.000 0.203 29 D C 0.009 176.304 176.300 -0.008 0.000 0.969 29 D CA 1.378 55.375 54.000 -0.005 0.000 0.842 29 D CB 0.359 41.159 40.800 -0.001 0.000 0.957 29 D HN 0.639 nan 8.370 nan 0.000 0.484 30 D N -0.710 119.688 120.400 -0.003 0.000 2.687 30 D HA 0.361 5.000 4.640 -0.000 0.000 0.264 30 D C -0.606 175.696 176.300 0.003 0.000 1.091 30 D CA -0.472 53.525 54.000 -0.005 0.000 1.123 30 D CB 1.686 42.489 40.800 0.005 0.000 1.407 30 D HN -0.284 nan 8.370 nan 0.000 0.591 31 S N 0.007 115.708 115.700 0.002 0.000 2.500 31 S HA 0.708 5.178 4.470 -0.000 0.000 0.301 31 S C -0.485 174.148 174.600 0.055 0.000 1.092 31 S CA -0.664 57.553 58.200 0.029 0.000 1.030 31 S CB 1.439 64.609 63.200 -0.051 0.000 1.031 31 S HN 0.426 nan 8.310 nan 0.000 0.483 32 I N 3.180 123.801 120.570 0.085 0.000 2.610 32 I HA 0.624 4.794 4.170 -0.000 0.000 0.289 32 I C -1.291 174.872 176.117 0.077 0.000 1.163 32 I CA -0.720 60.622 61.300 0.071 0.000 1.044 32 I CB 1.259 39.286 38.000 0.046 0.000 1.251 32 I HN 0.541 nan 8.210 nan 0.000 0.424 33 V N 4.020 123.976 119.914 0.070 0.000 2.960 33 V HA 1.036 5.156 4.120 -0.000 0.000 0.315 33 V C -0.245 175.860 176.094 0.019 0.000 1.087 33 V CA -0.217 62.109 62.300 0.045 0.000 0.982 33 V CB 1.372 33.230 31.823 0.058 0.000 1.039 33 V HN 0.888 nan 8.190 nan 0.000 0.437 34 A N 1.157 123.977 122.820 0.000 0.000 2.346 34 A HA 0.901 5.221 4.320 -0.000 0.000 0.313 34 A C 1.045 178.619 177.584 -0.016 0.000 1.140 34 A CA -0.238 51.795 52.037 -0.007 0.000 0.826 34 A CB 0.963 19.957 19.000 -0.009 0.000 1.332 34 A HN 2.788 nan 8.150 nan 0.000 0.457 35 G N -1.100 107.690 108.800 -0.018 0.000 2.179 35 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.260 35 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.260 35 G C 0.169 175.054 174.900 -0.025 0.000 0.977 35 G CA 0.720 45.807 45.100 -0.021 0.000 0.641 35 G HN 2.015 nan 8.290 nan 0.000 0.533 36 I N -3.425 117.126 120.570 -0.032 0.000 2.569 36 I HA 0.860 5.030 4.170 -0.000 0.000 0.296 36 I C -0.775 175.301 176.117 -0.068 0.000 1.028 36 I CA -1.325 59.948 61.300 -0.045 0.000 1.082 36 I CB 2.236 40.207 38.000 -0.048 0.000 1.264 36 I HN -0.132 nan 8.210 nan 0.000 0.429 37 E N 5.352 125.508 120.200 -0.073 0.000 2.113 37 E HA 0.386 4.736 4.350 -0.000 0.000 0.273 37 E C -0.304 176.204 176.600 -0.153 0.000 0.924 37 E CA -0.296 56.051 56.400 -0.088 0.000 0.764 37 E CB 1.986 31.662 29.700 -0.042 0.000 1.104 37 E HN 0.831 nan 8.360 nan 0.000 0.406 38 L N 2.523 123.563 121.223 -0.304 0.000 2.693 38 L HA 0.313 4.653 4.340 -0.000 0.000 0.235 38 L C 0.961 177.650 176.870 -0.302 0.000 1.127 38 L CA 0.411 54.953 54.840 -0.497 0.000 0.914 38 L CB 0.411 41.805 42.059 -1.108 0.000 1.193 38 L HN 0.727 nan 8.230 nan 0.000 0.502 39 G N -0.255 108.530 108.800 -0.026 0.000 2.343 39 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.562 39 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.562 39 G C -0.305 174.846 174.900 0.418 0.000 1.269 39 G CA -0.157 45.054 45.100 0.184 0.000 1.011 39 G HN -0.013 nan 8.290 nan 0.000 0.498 40 N N -0.265 118.637 118.700 0.336 0.000 2.325 40 N HA -0.010 4.730 4.740 -0.000 0.000 0.182 40 N C 0.312 175.972 175.510 0.250 0.000 1.088 40 N CA -0.171 53.091 53.050 0.353 0.000 0.879 40 N CB 0.009 38.601 38.487 0.176 0.000 0.983 40 N HN 0.364 nan 8.380 nan 0.000 0.471 41 N N 1.510 120.363 118.700 0.256 0.000 2.895 41 N HA 0.001 4.741 4.740 -0.000 0.000 0.277 41 N C -1.265 174.291 175.510 0.077 0.000 1.185 41 N CA 0.247 53.366 53.050 0.116 0.000 1.106 41 N CB -0.239 38.321 38.487 0.122 0.000 1.422 41 N HN 0.327 nan 8.380 nan 0.000 0.521 42 Y N -1.947 118.215 120.300 -0.229 0.000 2.602 42 Y HA 0.645 5.195 4.550 0.001 0.000 0.342 42 Y C -0.294 175.443 175.900 -0.272 0.000 1.029 42 Y CA -1.300 56.480 58.100 -0.533 0.000 1.080 42 Y CB 0.639 38.579 38.460 -0.867 0.000 1.284 42 Y HN -0.136 nan 8.280 nan 0.000 0.485 43 S N 3.047 118.684 115.700 -0.105 0.000 2.509 43 S HA 0.510 4.980 4.470 -0.000 0.000 0.297 43 S C -2.854 171.802 174.600 0.095 0.000 1.118 43 S CA -1.481 56.677 58.200 -0.069 0.000 1.074 43 S CB 1.280 64.442 63.200 -0.063 0.000 1.038 43 S HN 0.532 nan 8.310 nan 0.000 0.498 44 P HA 0.225 nan 4.420 nan 0.000 0.271 44 P C -0.894 176.433 177.300 0.045 0.000 1.216 44 P CA -0.273 62.893 63.100 0.111 0.000 0.771 44 P CB 0.464 32.219 31.700 0.092 0.000 0.864 45 K N 3.183 123.608 120.400 0.043 0.000 2.525 45 K HA 0.454 4.774 4.320 -0.000 0.000 0.254 45 K C -1.084 175.542 176.600 0.044 0.000 0.934 45 K CA -0.912 55.393 56.287 0.031 0.000 0.802 45 K CB 1.978 34.493 32.500 0.026 0.000 1.295 45 K HN 0.382 nan 8.250 nan 0.000 0.433 46 I N 2.901 123.499 120.570 0.047 0.000 2.392 46 I HA 0.317 4.487 4.170 -0.000 0.000 0.295 46 I C -0.383 175.823 176.117 0.147 0.000 0.985 46 I CA -0.702 60.650 61.300 0.086 0.000 1.221 46 I CB 1.865 39.889 38.000 0.041 0.000 1.366 46 I HN 0.219 nan 8.210 nan 0.000 0.467 47 V N 5.416 125.448 119.914 0.198 0.000 2.789 47 V HA 0.802 4.922 4.120 -0.000 0.000 0.311 47 V C -0.207 175.985 176.094 0.164 0.000 1.073 47 V CA -0.314 62.088 62.300 0.171 0.000 0.921 47 V CB 2.032 33.902 31.823 0.078 0.000 1.009 47 V HN 0.765 nan 8.190 nan 0.000 0.426 48 G N 3.749 112.557 108.800 0.014 0.000 2.468 48 G HA2 0.641 4.601 3.960 -0.000 0.000 0.315 48 G HA3 0.641 4.601 3.960 -0.000 0.000 0.315 48 G C -0.037 174.687 174.900 -0.293 0.000 1.203 48 G CA 0.138 44.958 45.100 -0.467 0.000 0.962 48 G HN 1.181 nan 8.290 nan 0.000 0.476 49 G N 0.936 109.572 108.800 -0.274 0.000 2.671 49 G HA2 0.401 4.361 3.960 -0.000 0.000 0.275 49 G HA3 0.401 4.361 3.960 -0.000 0.000 0.275 49 G C 0.897 175.684 174.900 -0.189 0.000 1.368 49 G CA -0.762 44.236 45.100 -0.171 0.000 1.044 49 G HN 0.577 nan 8.290 nan 0.000 0.543 50 I N -0.189 120.308 120.570 -0.121 0.000 2.676 50 I HA 0.035 4.205 4.170 -0.000 0.000 0.259 50 I C 2.253 178.310 176.117 -0.101 0.000 1.194 50 I CA 1.235 62.473 61.300 -0.103 0.000 1.473 50 I CB 0.082 38.041 38.000 -0.067 0.000 1.096 50 I HN 0.508 nan 8.210 nan 0.000 0.443 51 G N -0.020 108.720 108.800 -0.101 0.000 2.744 51 G HA2 0.437 4.397 3.960 -0.000 0.000 0.211 51 G HA3 0.437 4.397 3.960 -0.000 0.000 0.211 51 G C 0.632 175.474 174.900 -0.097 0.000 1.146 51 G CA 0.577 45.630 45.100 -0.079 0.000 0.787 51 G HN 0.603 nan 8.290 nan 0.000 0.534 52 G N -1.095 107.597 108.800 -0.181 0.000 2.302 52 G HA2 0.260 4.220 3.960 -0.000 0.000 0.264 52 G HA3 0.260 4.220 3.960 -0.000 0.000 0.264 52 G C -1.670 173.024 174.900 -0.343 0.000 1.335 52 G CA -1.066 43.899 45.100 -0.225 0.000 0.982 52 G HN 0.101 nan 8.290 nan 0.000 0.473 53 F N 1.124 121.075 119.950 0.001 0.000 2.458 53 F HA 0.772 5.302 4.527 0.005 0.000 0.336 53 F C 0.849 176.650 175.800 0.002 0.000 1.114 53 F CA -0.654 57.346 58.000 0.001 0.000 0.987 53 F CB 1.753 40.754 39.000 0.001 0.000 1.130 53 F HN 0.596 nan 8.300 nan 0.000 0.458 54 I N 0.041 120.716 120.570 0.174 0.000 2.785 54 I HA 0.583 4.753 4.170 -0.000 0.000 0.302 54 I C -0.682 175.496 176.117 0.102 0.000 1.069 54 I CA -1.019 60.344 61.300 0.105 0.000 1.045 54 I CB 1.864 39.894 38.000 0.051 0.000 1.236 54 I HN 0.301 nan 8.210 nan 0.000 0.429 55 N N 2.493 121.234 118.700 0.068 0.000 2.529 55 N HA 0.456 5.196 4.740 -0.000 0.000 0.278 55 N C -0.611 174.922 175.510 0.038 0.000 1.146 55 N CA 0.231 53.312 53.050 0.052 0.000 0.980 55 N CB 1.521 40.033 38.487 0.041 0.000 1.124 55 N HN 0.920 nan 8.380 nan 0.000 0.458 56 T N -1.240 113.335 114.554 0.034 0.000 2.865 56 T HA 0.536 4.886 4.350 -0.000 0.000 0.294 56 T C -0.683 174.013 174.700 -0.007 0.000 1.119 56 T CA -0.945 61.165 62.100 0.015 0.000 1.007 56 T CB 1.740 70.626 68.868 0.030 0.000 1.225 56 T HN 0.223 nan 8.240 nan 0.000 0.515 57 K N 0.800 121.168 120.400 -0.052 0.000 2.274 57 K HA 0.467 4.787 4.320 -0.000 0.000 0.262 57 K C -0.676 175.848 176.600 -0.127 0.000 0.961 57 K CA -0.584 55.608 56.287 -0.160 0.000 0.833 57 K CB 1.901 34.126 32.500 -0.458 0.000 1.102 57 K HN 0.656 nan 8.250 nan 0.000 0.436 58 E N 3.371 123.476 120.200 -0.158 0.000 2.133 58 E HA 0.198 4.548 4.350 -0.000 0.000 0.274 58 E C -1.295 175.103 176.600 -0.336 0.000 0.930 58 E CA -0.637 55.682 56.400 -0.135 0.000 0.770 58 E CB 0.681 30.356 29.700 -0.042 0.000 1.104 58 E HN 0.386 nan 8.360 nan 0.000 0.403 59 Y N 2.400 122.740 120.300 0.067 0.000 2.446 59 Y HA 0.398 4.947 4.550 -0.001 0.000 0.338 59 Y C 0.180 176.098 175.900 0.031 0.000 1.055 59 Y CA -0.803 57.334 58.100 0.061 0.000 1.101 59 Y CB 1.505 39.995 38.460 0.050 0.000 1.221 59 Y HN 0.244 nan 8.280 nan 0.000 0.460 60 K N 1.271 121.763 120.400 0.153 0.000 2.207 60 K HA 0.328 4.648 4.320 -0.000 0.000 0.255 60 K C -0.700 175.948 176.600 0.081 0.000 0.941 60 K CA -1.026 55.312 56.287 0.084 0.000 0.825 60 K CB 1.228 33.755 32.500 0.045 0.000 1.119 60 K HN 0.671 nan 8.250 nan 0.000 0.430 61 N N 0.043 118.771 118.700 0.047 0.000 2.714 61 N HA -0.159 4.581 4.740 -0.000 0.000 0.253 61 N C -1.088 174.445 175.510 0.038 0.000 1.024 61 N CA 0.360 53.429 53.050 0.032 0.000 0.726 61 N CB -1.144 37.360 38.487 0.028 0.000 0.908 61 N HN 0.195 nan 8.380 nan 0.000 0.542 62 V N -0.061 119.875 119.914 0.037 0.000 2.607 62 V HA 0.153 4.273 4.120 -0.000 0.000 0.289 62 V C 1.006 177.106 176.094 0.010 0.000 1.053 62 V CA -0.495 61.820 62.300 0.025 0.000 0.996 62 V CB 1.695 33.530 31.823 0.020 0.000 0.995 62 V HN 0.255 nan 8.190 nan 0.000 0.476 63 E N 3.913 124.123 120.200 0.018 0.000 2.223 63 E HA 0.335 4.685 4.350 -0.000 0.000 0.282 63 E C -1.174 175.453 176.600 0.045 0.000 1.046 63 E CA -0.476 55.940 56.400 0.027 0.000 0.857 63 E CB 0.582 30.301 29.700 0.032 0.000 1.055 63 E HN 0.417 nan 8.360 nan 0.000 0.409 64 I N 3.856 124.453 120.570 0.045 0.000 2.465 64 I HA 0.305 4.475 4.170 -0.000 0.000 0.291 64 I C -0.513 175.676 176.117 0.119 0.000 1.014 64 I CA -0.801 60.551 61.300 0.087 0.000 1.093 64 I CB 1.575 39.582 38.000 0.011 0.000 1.267 64 I HN 0.550 nan 8.210 nan 0.000 0.431 65 E N 4.890 125.202 120.200 0.186 0.000 2.199 65 E HA 0.681 5.030 4.350 -0.000 0.000 0.265 65 E C -1.193 175.537 176.600 0.216 0.000 0.882 65 E CA -0.567 55.955 56.400 0.203 0.000 0.759 65 E CB 2.696 32.552 29.700 0.260 0.000 1.148 65 E HN 0.346 nan 8.360 nan 0.000 0.412 66 V N 2.821 122.842 119.914 0.177 0.000 2.760 66 V HA 0.257 4.377 4.120 -0.000 0.000 0.309 66 V C -0.065 176.113 176.094 0.139 0.000 1.077 66 V CA -1.491 60.899 62.300 0.150 0.000 0.910 66 V CB 1.597 33.521 31.823 0.169 0.000 1.008 66 V HN 0.754 nan 8.190 nan 0.000 0.424 67 L N 1.463 122.769 121.223 0.137 0.000 4.099 67 L HA -0.289 4.051 4.340 -0.000 0.000 0.491 67 L C 0.490 177.427 176.870 0.112 0.000 1.089 67 L CA 1.746 56.665 54.840 0.132 0.000 0.650 67 L CB -2.536 39.612 42.059 0.149 0.000 1.296 67 L HN 1.235 nan 8.230 nan 0.000 0.750 68 N N -1.548 117.217 118.700 0.108 0.000 2.980 68 N HA -0.154 4.586 4.740 -0.000 0.000 0.219 68 N C -0.362 175.192 175.510 0.072 0.000 0.883 68 N CA 1.502 54.600 53.050 0.080 0.000 1.018 68 N CB -0.074 38.452 38.487 0.064 0.000 1.041 68 N HN 0.758 nan 8.380 nan 0.000 0.592 69 K N 1.774 122.224 120.400 0.084 0.000 2.235 69 K HA 0.302 4.622 4.320 -0.000 0.000 0.266 69 K C -0.358 176.287 176.600 0.075 0.000 0.980 69 K CA -0.353 55.976 56.287 0.070 0.000 0.849 69 K CB 2.325 34.866 32.500 0.068 0.000 1.098 69 K HN 0.097 nan 8.250 nan 0.000 0.445 70 K N 3.088 123.522 120.400 0.057 0.000 2.293 70 K HA 0.294 4.613 4.320 -0.000 0.000 0.267 70 K C -0.339 176.282 176.600 0.035 0.000 1.010 70 K CA -0.538 55.781 56.287 0.054 0.000 0.875 70 K CB 1.017 33.544 32.500 0.045 0.000 1.106 70 K HN 0.544 nan 8.250 nan 0.000 0.450 71 V N 0.872 120.803 119.914 0.027 0.000 3.158 71 V HA 0.690 4.810 4.120 -0.000 0.000 0.315 71 V C -0.928 175.164 176.094 -0.004 0.000 1.148 71 V CA -1.175 61.127 62.300 0.004 0.000 1.042 71 V CB 1.907 33.720 31.823 -0.016 0.000 1.101 71 V HN 0.772 nan 8.190 nan 0.000 0.448 72 R N 0.676 121.168 120.500 -0.014 0.000 2.502 72 R HA 0.846 5.186 4.340 -0.000 0.000 0.300 72 R C -0.770 175.514 176.300 -0.028 0.000 0.984 72 R CA -0.154 55.938 56.100 -0.012 0.000 0.882 72 R CB 1.894 32.195 30.300 0.001 0.000 1.180 72 R HN 1.226 nan 8.270 nan 0.000 0.444 73 A N 1.636 124.432 122.820 -0.040 0.000 2.569 73 A HA 0.618 4.937 4.320 -0.000 0.000 0.290 73 A C -0.688 176.877 177.584 -0.031 0.000 1.136 73 A CA -0.626 51.375 52.037 -0.060 0.000 0.710 73 A CB 1.902 20.822 19.000 -0.132 0.000 1.303 73 A HN 0.466 nan 8.150 nan 0.000 0.413 74 T N 0.922 115.460 114.554 -0.027 0.000 2.832 74 T HA 0.509 4.859 4.350 -0.000 0.000 0.296 74 T C -0.513 174.185 174.700 -0.003 0.000 0.968 74 T CA 0.642 62.746 62.100 0.007 0.000 1.107 74 T CB 0.131 69.003 68.868 0.006 0.000 0.916 74 T HN 0.615 nan 8.240 nan 0.000 0.517 75 I N 3.239 123.844 120.570 0.057 0.000 2.619 75 I HA 0.476 4.646 4.170 -0.000 0.000 0.292 75 I C -0.984 175.221 176.117 0.147 0.000 1.100 75 I CA -0.839 60.499 61.300 0.064 0.000 1.043 75 I CB 1.604 39.630 38.000 0.044 0.000 1.239 75 I HN 0.595 nan 8.210 nan 0.000 0.420 76 M N 5.740 125.406 119.600 0.110 0.000 2.318 76 M HA 0.458 4.938 4.480 -0.000 0.000 0.347 76 M C -0.153 176.222 176.300 0.125 0.000 1.175 76 M CA -0.639 54.733 55.300 0.122 0.000 1.075 76 M CB 1.685 34.325 32.600 0.066 0.000 1.614 76 M HN 0.664 nan 8.290 nan 0.000 0.456 77 T N -0.444 114.197 114.554 0.145 0.000 2.925 77 T HA 0.943 5.293 4.350 -0.000 0.000 0.285 77 T C -0.024 174.697 174.700 0.035 0.000 1.021 77 T CA -0.452 61.696 62.100 0.081 0.000 1.042 77 T CB 2.059 70.973 68.868 0.078 0.000 1.037 77 T HN 0.960 nan 8.240 nan 0.000 0.481 78 G N 0.639 109.449 108.800 0.017 0.000 2.348 78 G HA2 0.395 4.355 3.960 -0.000 0.000 0.296 78 G HA3 0.395 4.355 3.960 -0.000 0.000 0.296 78 G C -1.939 172.963 174.900 0.002 0.000 1.258 78 G CA -0.713 44.391 45.100 0.005 0.000 0.868 78 G HN 0.805 nan 8.290 nan 0.000 0.488 79 D N 0.387 120.789 120.400 0.003 0.000 2.428 79 D HA 0.562 5.202 4.640 -0.000 0.000 0.221 79 D C -0.304 175.996 176.300 0.001 0.000 1.123 79 D CA 0.102 54.102 54.000 0.001 0.000 0.869 79 D CB 0.998 41.799 40.800 0.002 0.000 1.032 79 D HN 0.418 nan 8.370 nan 0.000 0.506 80 T N 3.642 118.195 114.554 -0.002 0.000 2.886 80 T HA 0.404 4.754 4.350 -0.000 0.000 0.292 80 T C -1.477 173.217 174.700 -0.011 0.000 1.012 80 T CA -1.674 60.423 62.100 -0.005 0.000 0.982 80 T CB 1.553 70.421 68.868 -0.001 0.000 1.018 80 T HN 0.187 nan 8.240 nan 0.000 0.451 81 P HA 0.065 nan 4.420 nan 0.000 0.216 81 P C 0.393 177.681 177.300 -0.021 0.000 1.150 81 P CA 0.863 63.954 63.100 -0.016 0.000 0.843 81 P CB 0.537 32.228 31.700 -0.016 0.000 0.787 82 I N -1.261 119.295 120.570 -0.023 0.000 2.769 82 I HA 0.250 4.420 4.170 -0.000 0.000 0.298 82 I C -1.065 175.033 176.117 -0.031 0.000 1.128 82 I CA -1.231 60.050 61.300 -0.033 0.000 1.031 82 I CB 2.651 40.629 38.000 -0.036 0.000 1.235 82 I HN -0.244 nan 8.210 nan 0.000 0.423 83 N N 6.507 125.178 118.700 -0.049 0.000 2.497 83 N HA 0.445 5.185 4.740 -0.000 0.000 0.271 83 N C -1.177 174.306 175.510 -0.045 0.000 1.142 83 N CA -0.223 52.800 53.050 -0.045 0.000 0.965 83 N CB 1.150 39.581 38.487 -0.093 0.000 1.077 83 N HN 0.320 nan 8.380 nan 0.000 0.462 84 I N 2.427 123.018 120.570 0.034 0.000 2.465 84 I HA 0.295 4.464 4.170 -0.000 0.000 0.291 84 I C -0.964 175.328 176.117 0.291 0.000 1.014 84 I CA -0.608 60.739 61.300 0.078 0.000 1.093 84 I CB 1.316 39.347 38.000 0.051 0.000 1.267 84 I HN 0.348 nan 8.210 nan 0.000 0.431 85 F N 4.506 124.420 119.950 -0.060 0.000 2.308 85 F HA 0.525 5.052 4.527 -0.001 0.000 0.370 85 F C 0.853 176.621 175.800 -0.054 0.000 1.100 85 F CA -1.097 56.868 58.000 -0.058 0.000 1.108 85 F CB 0.976 39.930 39.000 -0.077 0.000 1.293 85 F HN 0.446 nan 8.300 nan 0.000 0.478 86 G N 3.447 112.286 108.800 0.065 0.000 2.509 86 G HA2 0.212 4.171 3.960 -0.000 0.000 0.269 86 G HA3 0.212 4.171 3.960 -0.000 0.000 0.269 86 G C 1.097 175.987 174.900 -0.017 0.000 1.416 86 G CA -0.485 44.625 45.100 0.016 0.000 1.052 86 G HN 0.552 nan 8.290 nan 0.000 0.542 87 R N 0.257 120.745 120.500 -0.020 0.000 2.115 87 R HA -0.103 4.237 4.340 -0.000 0.000 0.230 87 R C 2.496 178.772 176.300 -0.041 0.000 1.111 87 R CA 1.403 57.488 56.100 -0.025 0.000 0.976 87 R CB -0.180 30.110 30.300 -0.017 0.000 0.870 87 R HN 0.695 nan 8.270 nan 0.000 0.445 88 N N 0.983 119.652 118.700 -0.053 0.000 2.289 88 N HA -0.188 4.552 4.740 -0.000 0.000 0.184 88 N C 1.526 176.977 175.510 -0.099 0.000 1.016 88 N CA 1.454 54.466 53.050 -0.064 0.000 0.872 88 N CB -0.106 38.344 38.487 -0.062 0.000 0.973 88 N HN 0.310 nan 8.380 nan 0.000 0.433 89 I N 0.361 120.841 120.570 -0.149 0.000 2.731 89 I HA -0.012 4.158 4.170 -0.000 0.000 0.260 89 I C 2.304 178.353 176.117 -0.114 0.000 1.138 89 I CA 0.126 61.299 61.300 -0.212 0.000 1.461 89 I CB -0.066 37.636 38.000 -0.496 0.000 1.128 89 I HN -0.042 nan 8.210 nan 0.000 0.438 90 L N 0.948 122.132 121.223 -0.064 0.000 2.042 90 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 90 L C 2.908 179.769 176.870 -0.014 0.000 1.076 90 L CA 2.123 56.952 54.840 -0.019 0.000 0.749 90 L CB -1.229 40.825 42.059 -0.008 0.000 0.893 90 L HN 0.442 nan 8.230 nan 0.000 0.432 91 T N -2.091 112.449 114.554 -0.023 0.000 2.708 91 T HA -0.185 4.165 4.350 -0.000 0.000 0.266 91 T C 1.992 176.683 174.700 -0.016 0.000 1.037 91 T CA 1.052 63.143 62.100 -0.015 0.000 1.146 91 T CB -0.526 68.332 68.868 -0.018 0.000 0.865 91 T HN 0.313 nan 8.240 nan 0.000 0.435 92 A N 1.524 124.325 122.820 -0.031 0.000 1.978 92 A HA 0.131 4.451 4.320 -0.000 0.000 0.220 92 A C 2.420 179.997 177.584 -0.012 0.000 1.170 92 A CA 1.351 53.371 52.037 -0.028 0.000 0.636 92 A CB -0.901 18.067 19.000 -0.052 0.000 0.810 92 A HN 0.603 nan 8.150 nan 0.000 0.448 93 L N -1.453 119.766 121.223 -0.007 0.000 2.492 93 L HA 0.123 4.463 4.340 -0.000 0.000 0.223 93 L C 1.680 178.567 176.870 0.029 0.000 1.132 93 L CA 0.537 55.389 54.840 0.019 0.000 0.850 93 L CB -0.472 41.607 42.059 0.033 0.000 0.966 93 L HN 0.596 nan 8.230 nan 0.000 0.454 94 G N 0.727 109.538 108.800 0.020 0.000 2.176 94 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.252 94 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.252 94 G C 0.217 175.138 174.900 0.035 0.000 1.024 94 G CA 0.045 45.160 45.100 0.025 0.000 0.755 94 G HN 0.243 nan 8.290 nan 0.000 0.507 95 M N 0.799 120.420 119.600 0.035 0.000 2.274 95 M HA 0.517 4.997 4.480 -0.000 0.000 0.344 95 M C 0.874 177.194 176.300 0.034 0.000 1.161 95 M CA 0.224 55.552 55.300 0.046 0.000 1.126 95 M CB 1.453 34.078 32.600 0.040 0.000 1.522 95 M HN 0.568 nan 8.290 nan 0.000 0.461 96 S N 2.350 118.076 115.700 0.043 0.000 2.704 96 S HA 0.743 5.213 4.470 -0.000 0.000 0.296 96 S C -0.913 173.707 174.600 0.034 0.000 1.138 96 S CA -1.132 57.087 58.200 0.031 0.000 0.875 96 S CB 1.457 64.674 63.200 0.028 0.000 1.151 96 S HN 0.690 nan 8.310 nan 0.000 0.500 97 L N 1.745 122.980 121.223 0.021 0.000 2.295 97 L HA 0.524 4.864 4.340 -0.000 0.000 0.285 97 L C -0.353 176.525 176.870 0.014 0.000 1.035 97 L CA -0.569 54.281 54.840 0.017 0.000 0.806 97 L CB 1.461 43.522 42.059 0.003 0.000 1.214 97 L HN 0.962 nan 8.230 nan 0.000 0.426 98 N N 3.460 122.169 118.700 0.015 0.000 2.372 98 N HA 0.630 5.370 4.740 -0.000 0.000 0.291 98 N C -1.288 174.223 175.510 0.003 0.000 1.024 98 N CA -0.541 52.517 53.050 0.013 0.000 0.873 98 N CB 1.545 40.045 38.487 0.022 0.000 1.206 98 N HN 0.378 nan 8.380 nan 0.000 0.486 99 L N 0.000 121.224 121.223 0.002 0.000 2.949 99 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 99 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 99 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 99 L HN 0.000 nan 8.230 nan 0.000 0.502