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 3hae_1_E DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.314 176.300 0.024 0.000 1.140 0 M CA 0.000 55.322 55.300 0.037 0.000 0.988 0 M CB 0.000 32.645 32.600 0.075 0.000 1.302 1 I N 1.287 121.884 120.570 0.046 0.000 2.750 1 I HA 0.374 4.544 4.170 0.000 0.000 0.283 1 I C -1.944 174.222 176.117 0.082 0.000 1.464 1 I CA 0.081 61.394 61.300 0.021 0.000 1.093 1 I CB 2.216 40.183 38.000 -0.055 0.000 1.417 1 I HN 0.523 nan 8.210 nan 0.000 0.424 2 Q N 6.170 126.036 119.800 0.110 0.000 2.330 2 Q HA 0.635 4.975 4.340 0.000 0.000 0.269 2 Q C -0.844 175.267 176.000 0.185 0.000 1.022 2 Q CA -0.874 55.044 55.803 0.191 0.000 0.796 2 Q CB 2.609 31.451 28.738 0.173 0.000 1.271 2 Q HN 0.387 nan 8.270 nan 0.000 0.450 3 R N 1.160 121.812 120.500 0.255 0.000 2.445 3 R HA 0.366 4.706 4.340 0.000 0.000 0.308 3 R C -0.256 176.162 176.300 0.198 0.000 0.961 3 R CA -0.520 55.699 56.100 0.198 0.000 0.862 3 R CB 2.009 32.414 30.300 0.176 0.000 1.144 3 R HN 0.471 nan 8.270 nan 0.000 0.447 4 T N 3.450 118.071 114.554 0.112 0.000 2.910 4 T HA 0.292 4.642 4.350 0.000 0.000 0.293 4 T C -2.119 172.586 174.700 0.008 0.000 1.015 4 T CA -1.695 60.416 62.100 0.018 0.000 1.094 4 T CB 0.794 69.679 68.868 0.028 0.000 0.968 4 T HN 0.325 nan 8.240 nan 0.000 0.521 5 P HA 0.269 nan 4.420 nan 0.000 0.275 5 P C -1.044 176.262 177.300 0.011 0.000 1.227 5 P CA -0.419 62.676 63.100 -0.007 0.000 0.781 5 P CB 0.544 32.084 31.700 -0.268 0.000 0.906 6 K N 2.535 122.967 120.400 0.053 0.000 2.143 6 K HA 0.573 4.893 4.320 0.000 0.000 0.272 6 K C -0.221 176.394 176.600 0.025 0.000 1.001 6 K CA -0.658 55.650 56.287 0.035 0.000 0.915 6 K CB 0.597 33.123 32.500 0.044 0.000 1.047 6 K HN 0.324 nan 8.250 nan 0.000 0.458 7 I N 1.988 122.587 120.570 0.049 0.000 2.465 7 I HA 0.204 4.374 4.170 0.000 0.000 0.291 7 I C -0.618 175.593 176.117 0.156 0.000 1.014 7 I CA -0.365 60.982 61.300 0.079 0.000 1.093 7 I CB 1.878 39.908 38.000 0.051 0.000 1.267 7 I HN 0.448 nan 8.210 nan 0.000 0.431 8 Q N 4.342 124.301 119.800 0.266 0.000 2.372 8 Q HA 0.783 5.123 4.340 0.000 0.000 0.273 8 Q C -1.462 174.813 176.000 0.460 0.000 1.078 8 Q CA -0.953 55.069 55.803 0.365 0.000 0.806 8 Q CB 3.633 32.612 28.738 0.401 0.000 1.332 8 Q HN 0.512 nan 8.270 nan 0.000 0.435 9 V N 3.420 123.598 119.914 0.440 0.000 2.588 9 V HA 0.842 4.962 4.120 0.000 0.000 0.304 9 V C -2.010 174.400 176.094 0.526 0.000 1.042 9 V CA -0.239 62.251 62.300 0.316 0.000 0.877 9 V CB 1.262 33.208 31.823 0.205 0.000 0.996 9 V HN 0.809 nan 8.190 nan 0.000 0.425 10 Y N 1.974 122.410 120.300 0.226 0.000 2.774 10 Y HA 0.753 5.303 4.550 0.000 0.000 0.346 10 Y C -0.832 175.121 175.900 0.089 0.000 1.222 10 Y CA -0.567 57.727 58.100 0.323 0.000 1.088 10 Y CB 0.716 39.315 38.460 0.232 0.000 1.354 10 Y HN 0.815 nan 8.280 nan 0.000 0.455 11 S N 0.991 116.865 115.700 0.290 0.000 2.454 11 S HA 0.399 4.869 4.470 0.000 0.000 0.306 11 S C 0.746 175.456 174.600 0.183 0.000 1.100 11 S CA -0.470 57.788 58.200 0.097 0.000 1.087 11 S CB 2.073 65.423 63.200 0.250 0.000 1.019 11 S HN 1.114 nan 8.310 nan 0.000 0.480 12 R N 1.546 122.065 120.500 0.032 0.000 2.165 12 R HA -0.193 4.148 4.340 0.000 0.000 0.254 12 R C -0.025 176.105 176.300 -0.282 0.000 1.153 12 R CA 1.748 57.756 56.100 -0.154 0.000 0.971 12 R CB -0.286 29.810 30.300 -0.340 0.000 0.878 12 R HN 0.809 nan 8.270 nan 0.000 0.449 13 H N -0.298 118.883 119.070 0.186 0.000 2.569 13 H HA 0.343 4.899 4.556 0.000 0.000 0.357 13 H C -2.294 173.143 175.328 0.181 0.000 1.153 13 H CA -2.807 53.332 56.048 0.152 0.000 1.193 13 H CB 1.420 31.258 29.762 0.127 0.000 1.602 13 H HN 0.095 nan 8.280 nan 0.000 0.523 14 P HA -0.038 nan 4.420 nan 0.000 0.264 14 P C -0.633 176.804 177.300 0.229 0.000 1.173 14 P CA 0.228 63.459 63.100 0.220 0.000 0.761 14 P CB 0.426 32.217 31.700 0.152 0.000 0.794 15 A N 3.011 125.976 122.820 0.242 0.000 2.304 15 A HA 0.460 4.781 4.320 0.000 0.000 0.323 15 A C -0.084 177.589 177.584 0.148 0.000 1.195 15 A CA -0.453 51.729 52.037 0.243 0.000 0.826 15 A CB 0.505 19.782 19.000 0.461 0.000 1.184 15 A HN 0.519 nan 8.150 nan 0.000 0.496 16 E N 1.589 121.842 120.200 0.088 0.000 2.212 16 E HA 0.268 4.618 4.350 0.000 0.000 0.268 16 E C -0.880 175.738 176.600 0.029 0.000 0.902 16 E CA -1.099 55.332 56.400 0.053 0.000 0.779 16 E CB 1.193 30.911 29.700 0.029 0.000 1.172 16 E HN 0.680 nan 8.360 nan 0.000 0.409 17 N N 1.492 120.212 118.700 0.034 0.000 2.411 17 N HA 0.109 4.849 4.740 0.000 0.000 0.265 17 N C 0.801 176.307 175.510 -0.006 0.000 1.266 17 N CA 1.193 54.254 53.050 0.019 0.000 0.889 17 N CB 1.014 39.520 38.487 0.032 0.000 1.069 17 N HN 0.875 nan 8.380 nan 0.000 0.476 18 G N 1.706 110.486 108.800 -0.032 0.000 2.397 18 G HA2 -0.259 3.701 3.960 0.000 0.000 0.211 18 G HA3 -0.259 3.701 3.960 0.000 0.000 0.211 18 G C 0.177 175.044 174.900 -0.054 0.000 1.077 18 G CA -0.106 44.973 45.100 -0.036 0.000 0.649 18 G HN 0.626 nan 8.290 nan 0.000 0.511 19 K N 2.012 122.379 120.400 -0.054 0.000 2.285 19 K HA 0.541 4.861 4.320 0.000 0.000 0.286 19 K C 0.782 177.325 176.600 -0.094 0.000 1.072 19 K CA 0.401 56.655 56.287 -0.055 0.000 0.913 19 K CB 0.768 33.250 32.500 -0.031 0.000 1.067 19 K HN 0.350 nan 8.250 nan 0.000 0.479 20 S N 3.741 119.386 115.700 -0.093 0.000 2.599 20 S HA -0.081 4.389 4.470 0.000 0.000 0.303 20 S C -0.081 174.484 174.600 -0.059 0.000 1.267 20 S CA 0.106 58.235 58.200 -0.118 0.000 1.055 20 S CB 0.153 63.307 63.200 -0.077 0.000 0.790 20 S HN 0.837 nan 8.310 nan 0.000 0.500 21 N N 1.708 120.357 118.700 -0.084 0.000 3.283 21 N HA 0.546 5.286 4.740 0.000 0.000 0.338 21 N C -1.814 173.861 175.510 0.275 0.000 1.517 21 N CA -0.574 52.578 53.050 0.169 0.000 0.733 21 N CB 0.849 39.386 38.487 0.082 0.000 1.797 21 N HN 0.537 nan 8.380 nan 0.000 0.637 22 F N 0.809 120.931 119.950 0.287 0.000 2.520 22 F HA 0.498 5.026 4.527 0.000 0.000 0.322 22 F C 0.001 175.778 175.800 -0.038 0.000 1.103 22 F CA -0.738 57.366 58.000 0.174 0.000 0.926 22 F CB 1.571 40.600 39.000 0.048 0.000 1.154 22 F HN 0.210 nan 8.300 nan 0.000 0.453 23 L N 5.024 125.997 121.223 -0.417 0.000 2.280 23 L HA 0.541 4.881 4.340 0.000 0.000 0.287 23 L C -0.812 175.764 176.870 -0.491 0.000 1.023 23 L CA -0.169 54.076 54.840 -0.992 0.000 0.819 23 L CB 0.173 40.934 42.059 -2.164 0.000 1.212 23 L HN 0.455 nan 8.230 nan 0.000 0.420 24 N N 3.670 122.081 118.700 -0.482 0.000 2.489 24 N HA 0.482 5.222 4.740 0.000 0.000 0.284 24 N C -1.277 174.002 175.510 -0.386 0.000 1.158 24 N CA -0.400 52.406 53.050 -0.407 0.000 0.965 24 N CB 1.849 39.896 38.487 -0.734 0.000 1.195 24 N HN 0.683 nan 8.380 nan 0.000 0.506 25 c N 2.486 121.026 118.600 -0.099 0.000 2.679 25 c HA 0.363 4.933 4.570 0.000 0.000 0.354 25 c C -1.260 173.004 174.090 0.291 0.000 1.067 25 c CA -0.851 55.510 56.329 0.053 0.000 1.317 25 c CB -1.089 41.443 42.510 0.037 0.000 1.843 25 c HN 0.664 nan 8.230 nan 0.000 0.459 26 Y N 6.449 126.892 120.300 0.237 0.000 2.383 26 Y HA 0.557 5.108 4.550 0.000 0.000 0.344 26 Y C 0.050 176.124 175.900 0.291 0.000 0.986 26 Y CA -0.370 57.927 58.100 0.327 0.000 1.175 26 Y CB 1.295 40.014 38.460 0.432 0.000 1.152 26 Y HN 0.763 nan 8.280 nan 0.000 0.511 27 V N 4.067 123.987 119.914 0.010 0.000 2.448 27 V HA 0.929 5.049 4.120 0.000 0.000 0.295 27 V C -0.518 175.582 176.094 0.011 0.000 1.025 27 V CA -0.133 62.164 62.300 -0.006 0.000 0.859 27 V CB 0.802 32.650 31.823 0.042 0.000 0.988 27 V HN 0.828 nan 8.190 nan 0.000 0.431 28 S N 2.327 118.031 115.700 0.007 0.000 2.840 28 S HA 0.882 5.352 4.470 0.000 0.000 0.307 28 S C 0.821 175.562 174.600 0.235 0.000 1.180 28 S CA -0.131 58.130 58.200 0.102 0.000 0.846 28 S CB 1.016 64.077 63.200 -0.231 0.000 1.233 28 S HN 2.594 nan 8.310 nan 0.000 0.548 29 G N 0.438 109.296 108.800 0.097 0.000 2.225 29 G HA2 -0.181 3.779 3.960 0.000 0.000 0.267 29 G HA3 -0.181 3.779 3.960 0.000 0.000 0.267 29 G C -0.256 174.743 174.900 0.166 0.000 1.024 29 G CA 0.871 46.025 45.100 0.090 0.000 0.784 29 G HN 1.549 nan 8.290 nan 0.000 0.507 30 F N -2.175 117.860 119.950 0.141 0.000 2.598 30 F HA 0.922 5.449 4.527 0.000 0.000 0.327 30 F C -0.200 175.846 175.800 0.411 0.000 1.057 30 F CA -2.076 56.014 58.000 0.150 0.000 0.957 30 F CB 1.550 40.503 39.000 -0.079 0.000 1.278 30 F HN 0.197 nan 8.300 nan 0.000 0.484 31 H N 0.155 119.552 119.070 0.546 0.000 3.156 31 H HA 0.390 4.946 4.556 0.000 0.000 0.319 31 H C -3.065 172.563 175.328 0.501 0.000 1.067 31 H CA -1.246 55.106 56.048 0.506 0.000 1.417 31 H CB 2.443 32.356 29.762 0.252 0.000 2.050 31 H HN 0.429 nan 8.280 nan 0.000 0.473 32 P HA 0.086 nan 4.420 nan 0.000 0.277 32 P C 0.482 177.907 177.300 0.208 0.000 1.276 32 P CA -0.140 62.965 63.100 0.007 0.000 0.788 32 P CB 0.765 32.441 31.700 -0.041 0.000 1.114 33 S N -2.512 113.078 115.700 -0.184 0.000 2.461 33 S HA -0.048 4.422 4.470 0.000 0.000 0.228 33 S C 0.725 175.331 174.600 0.011 0.000 1.005 33 S CA 0.478 58.453 58.200 -0.376 0.000 0.942 33 S CB -0.830 61.685 63.200 -1.142 0.000 0.776 33 S HN 0.367 nan 8.310 nan 0.000 0.514 34 D N 1.623 121.988 120.400 -0.058 0.000 2.412 34 D HA 0.294 4.934 4.640 0.000 0.000 0.257 34 D C -0.639 175.629 176.300 -0.053 0.000 1.217 34 D CA 0.468 54.422 54.000 -0.076 0.000 0.897 34 D CB 0.313 41.039 40.800 -0.124 0.000 1.132 34 D HN 0.448 nan 8.370 nan 0.000 0.493 35 I N 1.966 122.512 120.570 -0.041 0.000 3.006 35 I HA 0.262 4.432 4.170 0.000 0.000 0.306 35 I C -1.262 174.793 176.117 -0.103 0.000 1.250 35 I CA -0.727 60.533 61.300 -0.066 0.000 0.996 35 I CB 2.130 39.977 38.000 -0.255 0.000 1.261 35 I HN 0.173 nan 8.210 nan 0.000 0.442 36 E N 5.238 125.357 120.200 -0.134 0.000 2.222 36 E HA 0.614 4.964 4.350 0.000 0.000 0.267 36 E C -1.538 174.904 176.600 -0.264 0.000 0.884 36 E CA -0.842 55.460 56.400 -0.164 0.000 0.764 36 E CB 2.924 32.552 29.700 -0.119 0.000 1.169 36 E HN 0.284 nan 8.360 nan 0.000 0.413 37 V N 2.774 122.447 119.914 -0.402 0.000 2.568 37 V HA 0.175 4.295 4.120 0.000 0.000 0.276 37 V C -1.065 174.731 176.094 -0.498 0.000 1.002 37 V CA -0.917 61.029 62.300 -0.589 0.000 0.879 37 V CB 1.214 32.295 31.823 -1.236 0.000 1.040 37 V HN 0.640 nan 8.190 nan 0.000 0.457 38 D N 3.176 123.412 120.400 -0.274 0.000 2.277 38 D HA 0.725 5.365 4.640 0.000 0.000 0.250 38 D C -0.209 176.000 176.300 -0.153 0.000 1.032 38 D CA -0.215 53.675 54.000 -0.182 0.000 0.947 38 D CB 2.502 43.236 40.800 -0.109 0.000 1.159 38 D HN 0.285 nan 8.370 nan 0.000 0.460 39 L N 0.584 121.747 121.223 -0.100 0.000 2.334 39 L HA 0.539 4.879 4.340 0.000 0.000 0.272 39 L C -0.435 176.425 176.870 -0.017 0.000 1.020 39 L CA -0.777 54.028 54.840 -0.059 0.000 0.812 39 L CB 1.293 43.311 42.059 -0.069 0.000 1.264 39 L HN 0.063 nan 8.230 nan 0.000 0.439 40 L N 1.851 123.088 121.223 0.023 0.000 2.370 40 L HA 0.590 4.930 4.340 0.000 0.000 0.266 40 L C -0.653 176.228 176.870 0.018 0.000 1.002 40 L CA -0.791 54.058 54.840 0.015 0.000 0.818 40 L CB 2.188 44.245 42.059 -0.002 0.000 1.325 40 L HN 0.485 nan 8.230 nan 0.000 0.418 41 K N 2.283 122.636 120.400 -0.078 0.000 2.463 41 K HA 0.275 4.595 4.320 0.000 0.000 0.255 41 K C -0.406 176.063 176.600 -0.220 0.000 0.942 41 K CA -0.545 55.565 56.287 -0.295 0.000 0.814 41 K CB 0.984 33.379 32.500 -0.175 0.000 1.122 41 K HN 0.642 nan 8.250 nan 0.000 0.425 42 N N 2.323 120.862 118.700 -0.267 0.000 2.686 42 N HA -0.225 4.515 4.740 0.000 0.000 0.249 42 N C 0.184 175.647 175.510 -0.078 0.000 1.082 42 N CA 1.644 54.611 53.050 -0.139 0.000 0.725 42 N CB -1.189 37.230 38.487 -0.113 0.000 1.009 42 N HN 1.070 nan 8.380 nan 0.000 0.545 43 G N -0.539 108.220 108.800 -0.068 0.000 2.341 43 G HA2 -0.226 3.735 3.960 0.000 0.000 0.278 43 G HA3 -0.226 3.735 3.960 0.000 0.000 0.278 43 G C -0.427 174.451 174.900 -0.036 0.000 1.111 43 G CA 0.530 45.607 45.100 -0.038 0.000 0.982 43 G HN 0.705 nan 8.290 nan 0.000 0.502 44 E N -1.188 118.988 120.200 -0.040 0.000 2.372 44 E HA 0.518 4.868 4.350 0.000 0.000 0.279 44 E C 0.291 176.876 176.600 -0.025 0.000 0.946 44 E CA -1.105 55.277 56.400 -0.030 0.000 0.769 44 E CB 1.235 30.918 29.700 -0.028 0.000 1.230 44 E HN 0.407 nan 8.360 nan 0.000 0.442 45 R N 4.316 124.803 120.500 -0.022 0.000 2.537 45 R HA 0.179 4.519 4.340 0.000 0.000 0.280 45 R C -0.082 176.212 176.300 -0.010 0.000 1.058 45 R CA -0.269 55.819 56.100 -0.020 0.000 1.057 45 R CB 0.364 30.648 30.300 -0.026 0.000 0.973 45 R HN 0.469 nan 8.270 nan 0.000 0.438 46 I N 5.328 125.896 120.570 -0.002 0.000 2.471 46 I HA -0.063 4.107 4.170 0.000 0.000 0.286 46 I C 1.647 177.761 176.117 -0.004 0.000 1.079 46 I CA 0.198 61.503 61.300 0.009 0.000 1.398 46 I CB 1.046 39.057 38.000 0.018 0.000 1.403 46 I HN 0.871 nan 8.210 nan 0.000 0.530 47 E N 6.384 126.583 120.200 -0.001 0.000 2.015 47 E HA -0.145 4.205 4.350 0.000 0.000 0.191 47 E C 0.236 176.830 176.600 -0.009 0.000 0.991 47 E CA 0.876 57.273 56.400 -0.005 0.000 0.802 47 E CB 0.047 29.744 29.700 -0.004 0.000 0.759 47 E HN 0.477 nan 8.360 nan 0.000 0.447 48 K N 1.119 121.510 120.400 -0.015 0.000 2.268 48 K HA 0.380 4.700 4.320 0.000 0.000 0.276 48 K C -1.655 174.916 176.600 -0.049 0.000 1.080 48 K CA -0.296 55.975 56.287 -0.027 0.000 0.910 48 K CB 1.997 34.480 32.500 -0.027 0.000 1.163 48 K HN -0.033 nan 8.250 nan 0.000 0.465 49 V N 3.203 123.090 119.914 -0.044 0.000 2.569 49 V HA 0.256 4.376 4.120 0.000 0.000 0.301 49 V C -0.501 175.550 176.094 -0.071 0.000 1.044 49 V CA -0.851 61.412 62.300 -0.062 0.000 0.874 49 V CB 1.823 33.653 31.823 0.012 0.000 1.002 49 V HN 0.706 nan 8.190 nan 0.000 0.424 50 E N 3.613 123.628 120.200 -0.307 0.000 2.232 50 E HA 0.655 5.005 4.350 0.000 0.000 0.264 50 E C -1.025 175.325 176.600 -0.417 0.000 0.973 50 E CA -0.673 55.490 56.400 -0.394 0.000 0.849 50 E CB 1.537 30.892 29.700 -0.576 0.000 1.198 50 E HN 0.892 nan 8.360 nan 0.000 0.407 51 H N -1.656 117.224 119.070 -0.316 0.000 2.985 51 H HA 0.402 4.958 4.556 0.000 0.000 0.360 51 H C -0.869 174.409 175.328 -0.082 0.000 1.221 51 H CA -1.075 54.768 56.048 -0.340 0.000 1.121 51 H CB 0.911 30.065 29.762 -1.014 0.000 1.854 51 H HN 0.507 nan 8.280 nan 0.000 0.551 52 S N 0.623 116.373 115.700 0.083 0.000 2.593 52 S HA 0.054 4.524 4.470 0.000 0.000 0.269 52 S C -0.333 174.281 174.600 0.023 0.000 1.334 52 S CA -0.573 57.665 58.200 0.063 0.000 1.015 52 S CB 0.140 63.398 63.200 0.096 0.000 0.912 52 S HN 0.610 nan 8.310 nan 0.000 0.541 53 D N 1.041 121.436 120.400 -0.009 0.000 2.458 53 D HA 0.228 4.869 4.640 0.000 0.000 0.243 53 D C 0.085 176.373 176.300 -0.021 0.000 1.146 53 D CA -0.111 53.883 54.000 -0.009 0.000 0.877 53 D CB 0.209 40.996 40.800 -0.020 0.000 1.176 53 D HN 0.537 nan 8.370 nan 0.000 0.461 54 L N 2.780 124.010 121.223 0.011 0.000 2.578 54 L HA 0.151 4.491 4.340 0.000 0.000 0.279 54 L C -0.165 176.677 176.870 -0.046 0.000 1.227 54 L CA 1.121 55.957 54.840 -0.005 0.000 0.900 54 L CB 0.299 42.365 42.059 0.012 0.000 1.144 54 L HN 0.271 nan 8.230 nan 0.000 0.496 55 S N 3.470 119.050 115.700 -0.201 0.000 2.651 55 S HA 0.844 5.314 4.470 0.000 0.000 0.279 55 S C -1.029 173.465 174.600 -0.177 0.000 1.148 55 S CA -0.528 57.471 58.200 -0.335 0.000 0.837 55 S CB 0.903 63.725 63.200 -0.630 0.000 1.138 55 S HN 0.573 nan 8.310 nan 0.000 0.478 56 F N -0.150 119.819 119.950 0.031 0.000 2.640 56 F HA 0.893 5.420 4.527 0.000 0.000 0.324 56 F C -0.011 175.911 175.800 0.204 0.000 1.077 56 F CA -0.930 57.107 58.000 0.062 0.000 0.965 56 F CB 0.730 39.583 39.000 -0.245 0.000 1.351 56 F HN 0.419 nan 8.300 nan 0.000 0.487 57 S N -0.246 115.636 115.700 0.304 0.000 2.745 57 S HA 0.347 4.817 4.470 0.000 0.000 0.292 57 S C 0.860 175.425 174.600 -0.059 0.000 1.127 57 S CA -0.924 57.320 58.200 0.073 0.000 1.007 57 S CB 1.495 64.689 63.200 -0.010 0.000 1.165 57 S HN 0.786 nan 8.310 nan 0.000 0.544 58 K N 0.997 121.294 120.400 -0.171 0.000 2.127 58 K HA -0.246 4.074 4.320 0.000 0.000 0.212 58 K C 1.060 177.340 176.600 -0.534 0.000 1.050 58 K CA 2.192 58.289 56.287 -0.316 0.000 0.929 58 K CB -0.378 31.995 32.500 -0.213 0.000 0.715 58 K HN 0.755 nan 8.250 nan 0.000 0.457 59 D N -2.192 118.004 120.400 -0.339 0.000 2.328 59 D HA -0.112 4.528 4.640 0.000 0.000 0.226 59 D C -0.272 175.931 176.300 -0.162 0.000 1.066 59 D CA 0.146 53.982 54.000 -0.273 0.000 0.861 59 D CB -0.546 40.196 40.800 -0.096 0.000 0.912 59 D HN 0.511 nan 8.370 nan 0.000 0.521 60 W N 0.183 121.429 121.300 -0.091 0.000 2.279 60 W HA -0.263 4.397 4.660 0.000 0.000 0.275 60 W C 0.032 176.298 176.519 -0.422 0.000 1.083 60 W CA 0.305 57.462 57.345 -0.313 0.000 0.504 60 W CB -2.639 26.575 29.460 -0.410 0.000 2.112 60 W HN 0.146 nan 8.180 nan 0.000 1.261 61 S N 0.076 115.725 115.700 -0.085 0.000 2.610 61 S HA 0.740 5.210 4.470 0.000 0.000 0.273 61 S C -0.306 174.125 174.600 -0.282 0.000 1.274 61 S CA -0.832 57.263 58.200 -0.174 0.000 1.023 61 S CB 1.235 64.412 63.200 -0.039 0.000 0.962 61 S HN 0.050 nan 8.310 nan 0.000 0.523 62 F N 1.115 120.883 119.950 -0.303 0.000 2.370 62 F HA 0.549 5.076 4.527 0.000 0.000 0.324 62 F C 0.130 175.676 175.800 -0.423 0.000 1.116 62 F CA -0.751 56.987 58.000 -0.437 0.000 1.123 62 F CB 0.783 39.331 39.000 -0.753 0.000 1.238 62 F HN 0.734 nan 8.300 nan 0.000 0.536 63 Y N -0.130 120.195 120.300 0.042 0.000 2.470 63 Y HA 0.814 5.364 4.550 0.000 0.000 0.341 63 Y C -2.004 174.072 175.900 0.293 0.000 1.021 63 Y CA -1.618 56.569 58.100 0.144 0.000 1.025 63 Y CB 0.992 39.535 38.460 0.139 0.000 1.266 63 Y HN 0.432 nan 8.280 nan 0.000 0.448 64 L N 4.314 125.783 121.223 0.410 0.000 2.370 64 L HA 0.559 4.899 4.340 0.000 0.000 0.266 64 L C -1.247 175.898 176.870 0.459 0.000 1.002 64 L CA -1.201 53.825 54.840 0.310 0.000 0.818 64 L CB 2.244 44.434 42.059 0.219 0.000 1.325 64 L HN 0.703 nan 8.230 nan 0.000 0.418 65 L N 2.008 123.462 121.223 0.385 0.000 2.307 65 L HA 0.513 4.853 4.340 0.000 0.000 0.282 65 L C -1.300 175.734 176.870 0.274 0.000 1.051 65 L CA 0.105 55.188 54.840 0.405 0.000 0.804 65 L CB 0.786 43.008 42.059 0.272 0.000 1.197 65 L HN 0.278 nan 8.230 nan 0.000 0.431 66 Y N 5.122 125.619 120.300 0.330 0.000 2.429 66 Y HA 0.659 5.209 4.550 0.000 0.000 0.342 66 Y C -0.721 175.330 175.900 0.252 0.000 1.004 66 Y CA -0.270 57.983 58.100 0.254 0.000 1.075 66 Y CB 1.706 40.222 38.460 0.094 0.000 1.214 66 Y HN 0.607 nan 8.280 nan 0.000 0.455 67 Y N -1.122 119.265 120.300 0.145 0.000 2.677 67 Y HA 0.711 5.261 4.550 0.000 0.000 0.334 67 Y C -1.188 174.742 175.900 0.050 0.000 1.196 67 Y CA -1.184 56.939 58.100 0.040 0.000 1.059 67 Y CB 1.840 40.337 38.460 0.061 0.000 1.315 67 Y HN 0.545 nan 8.280 nan 0.000 0.455 68 T N 0.778 115.364 114.554 0.054 0.000 3.097 68 T HA 0.257 4.607 4.350 0.000 0.000 0.332 68 T C -1.397 173.209 174.700 -0.157 0.000 1.269 68 T CA -0.538 61.519 62.100 -0.072 0.000 1.076 68 T CB 1.486 70.278 68.868 -0.127 0.000 1.209 68 T HN 0.978 nan 8.240 nan 0.000 0.474 69 E N 2.676 122.676 120.200 -0.333 0.000 2.459 69 E HA 0.463 4.813 4.350 0.000 0.000 0.264 69 E C -0.643 175.898 176.600 -0.098 0.000 1.055 69 E CA 0.215 56.277 56.400 -0.564 0.000 0.957 69 E CB 0.279 29.655 29.700 -0.540 0.000 0.952 69 E HN 0.505 nan 8.360 nan 0.000 0.448 70 F N -0.181 119.556 119.950 -0.355 0.000 2.746 70 F HA 0.335 4.862 4.527 0.000 0.000 0.311 70 F C -1.659 174.020 175.800 -0.201 0.000 1.135 70 F CA -1.095 56.752 58.000 -0.255 0.000 0.954 70 F CB 0.876 39.670 39.000 -0.343 0.000 1.276 70 F HN 0.163 nan 8.300 nan 0.000 0.440 71 T N 5.229 119.551 114.554 -0.387 0.000 2.801 71 T HA 0.495 4.845 4.350 0.000 0.000 0.306 71 T C -2.682 171.743 174.700 -0.458 0.000 1.020 71 T CA -1.108 60.728 62.100 -0.440 0.000 0.948 71 T CB 0.968 69.725 68.868 -0.184 0.000 0.962 71 T HN 0.474 nan 8.240 nan 0.000 0.465 72 P HA 0.202 nan 4.420 nan 0.000 0.271 72 P C 0.090 177.380 177.300 -0.017 0.000 1.216 72 P CA -0.198 62.736 63.100 -0.276 0.000 0.776 72 P CB 0.692 32.288 31.700 -0.173 0.000 0.881 73 T N -1.629 113.002 114.554 0.129 0.000 2.804 73 T HA 0.293 4.643 4.350 0.000 0.000 0.272 73 T C 1.177 175.949 174.700 0.120 0.000 0.986 73 T CA -0.319 61.843 62.100 0.102 0.000 0.999 73 T CB 1.217 70.146 68.868 0.101 0.000 1.307 73 T HN 0.308 nan 8.240 nan 0.000 0.586 74 E N 1.175 121.424 120.200 0.082 0.000 1.997 74 E HA -0.105 4.245 4.350 0.000 0.000 0.201 74 E C 0.863 177.516 176.600 0.089 0.000 1.011 74 E CA 1.613 58.055 56.400 0.071 0.000 0.847 74 E CB -0.155 29.573 29.700 0.045 0.000 0.787 74 E HN 0.630 nan 8.360 nan 0.000 0.472 75 K N 0.851 121.298 120.400 0.077 0.000 2.901 75 K HA 0.165 4.486 4.320 0.000 0.000 0.199 75 K C -1.313 175.332 176.600 0.074 0.000 1.140 75 K CA -0.362 55.968 56.287 0.071 0.000 1.030 75 K CB 0.185 32.710 32.500 0.042 0.000 1.437 75 K HN 0.157 nan 8.250 nan 0.000 0.552 76 D N 1.645 122.122 120.400 0.128 0.000 2.303 76 D HA 0.157 4.797 4.640 0.000 0.000 0.236 76 D C -0.429 175.949 176.300 0.129 0.000 1.068 76 D CA -0.162 53.886 54.000 0.081 0.000 0.830 76 D CB 1.407 42.301 40.800 0.156 0.000 1.109 76 D HN 0.219 nan 8.370 nan 0.000 0.496 77 E N 1.524 121.715 120.200 -0.014 0.000 2.313 77 E HA 0.365 4.716 4.350 0.000 0.000 0.272 77 E C -0.795 175.775 176.600 -0.051 0.000 1.038 77 E CA -0.489 55.957 56.400 0.077 0.000 0.863 77 E CB 1.317 31.044 29.700 0.045 0.000 1.060 77 E HN 0.361 nan 8.360 nan 0.000 0.402 78 Y N -0.081 120.385 120.300 0.276 0.000 2.470 78 Y HA 0.563 5.113 4.550 0.000 0.000 0.341 78 Y C -0.195 175.819 175.900 0.190 0.000 1.021 78 Y CA -0.594 57.629 58.100 0.205 0.000 1.025 78 Y CB 2.258 40.838 38.460 0.200 0.000 1.266 78 Y HN 0.609 nan 8.280 nan 0.000 0.448 79 A N 0.944 123.907 122.820 0.238 0.000 2.564 79 A HA 0.775 5.096 4.320 0.000 0.000 0.288 79 A C -1.778 175.857 177.584 0.085 0.000 1.164 79 A CA -0.734 51.400 52.037 0.161 0.000 0.712 79 A CB 1.336 20.398 19.000 0.105 0.000 1.303 79 A HN 0.787 nan 8.150 nan 0.000 0.418 80 c N 0.359 118.994 118.600 0.059 0.000 2.408 80 c HA 0.847 5.417 4.570 0.000 0.000 0.321 80 c C -0.016 174.062 174.090 -0.019 0.000 1.245 80 c CA -0.464 55.867 56.329 0.003 0.000 1.523 80 c CB 0.489 43.006 42.510 0.012 0.000 2.178 80 c HN 0.948 nan 8.230 nan 0.000 0.488 81 R N 4.316 124.779 120.500 -0.062 0.000 2.437 81 R HA 0.847 5.187 4.340 0.000 0.000 0.310 81 R C -1.974 174.259 176.300 -0.112 0.000 0.955 81 R CA -0.319 55.740 56.100 -0.067 0.000 0.851 81 R CB 1.377 31.643 30.300 -0.057 0.000 1.161 81 R HN 0.554 nan 8.270 nan 0.000 0.446 82 V N 4.331 124.187 119.914 -0.097 0.000 2.760 82 V HA 0.477 4.597 4.120 0.000 0.000 0.309 82 V C -0.808 175.234 176.094 -0.086 0.000 1.077 82 V CA -0.880 61.343 62.300 -0.128 0.000 0.910 82 V CB 2.000 33.736 31.823 -0.145 0.000 1.008 82 V HN 0.927 nan 8.190 nan 0.000 0.424 83 N N 2.243 120.893 118.700 -0.083 0.000 2.262 83 N HA 0.567 5.308 4.740 0.000 0.000 0.295 83 N C -1.701 173.820 175.510 0.018 0.000 1.161 83 N CA -0.442 52.589 53.050 -0.032 0.000 0.767 83 N CB 2.298 40.758 38.487 -0.044 0.000 1.499 83 N HN 0.908 nan 8.380 nan 0.000 0.476 84 H N 0.359 119.374 119.070 -0.090 0.000 2.948 84 H HA 0.129 4.685 4.556 0.000 0.000 0.315 84 H C 0.540 175.847 175.328 -0.035 0.000 1.360 84 H CA -0.355 55.646 56.048 -0.079 0.000 1.125 84 H CB 1.655 31.363 29.762 -0.089 0.000 1.844 84 H HN 0.300 nan 8.280 nan 0.000 0.529 85 V N -0.742 118.983 119.914 -0.314 0.000 2.871 85 V HA -0.071 4.049 4.120 0.000 0.000 0.256 85 V C 1.937 178.059 176.094 0.048 0.000 1.082 85 V CA 1.876 64.106 62.300 -0.116 0.000 1.105 85 V CB -1.137 30.595 31.823 -0.151 0.000 0.713 85 V HN 0.788 nan 8.190 nan 0.000 0.473 86 T N -0.744 113.946 114.554 0.226 0.000 2.985 86 T HA 0.218 4.568 4.350 0.000 0.000 0.266 86 T C 0.701 175.474 174.700 0.122 0.000 1.076 86 T CA 0.375 62.599 62.100 0.207 0.000 1.135 86 T CB -0.567 68.468 68.868 0.278 0.000 0.890 86 T HN 0.451 nan 8.240 nan 0.000 0.480 87 L N 2.637 123.929 121.223 0.115 0.000 2.276 87 L HA 0.387 4.727 4.340 0.000 0.000 0.286 87 L C 1.548 178.440 176.870 0.036 0.000 1.061 87 L CA -0.749 54.128 54.840 0.060 0.000 0.807 87 L CB 1.482 43.569 42.059 0.047 0.000 1.177 87 L HN 0.157 nan 8.230 nan 0.000 0.429 88 S N 1.676 117.391 115.700 0.026 0.000 2.345 88 S HA -0.051 4.419 4.470 0.000 0.000 0.220 88 S C 0.682 175.286 174.600 0.008 0.000 1.031 88 S CA 0.538 58.747 58.200 0.015 0.000 0.996 88 S CB -0.071 63.138 63.200 0.014 0.000 0.882 88 S HN 0.606 nan 8.310 nan 0.000 0.445 89 Q N 2.063 121.868 119.800 0.008 0.000 2.282 89 Q HA 0.475 4.815 4.340 0.000 0.000 0.260 89 Q C -2.837 173.163 176.000 -0.000 0.000 0.964 89 Q CA -2.721 53.083 55.803 0.002 0.000 0.880 89 Q CB 0.915 29.653 28.738 0.001 0.000 1.286 89 Q HN 0.207 nan 8.270 nan 0.000 0.445 90 P HA -0.068 nan 4.420 nan 0.000 0.261 90 P C -0.391 176.900 177.300 -0.015 0.000 1.173 90 P CA 0.350 63.440 63.100 -0.017 0.000 0.760 90 P CB 0.546 32.229 31.700 -0.027 0.000 0.783 91 K N 3.581 123.970 120.400 -0.018 0.000 2.234 91 K HA 0.373 4.693 4.320 0.000 0.000 0.282 91 K C -0.401 176.192 176.600 -0.011 0.000 1.039 91 K CA -0.549 55.732 56.287 -0.011 0.000 0.928 91 K CB 0.155 32.650 32.500 -0.009 0.000 1.039 91 K HN 0.370 nan 8.250 nan 0.000 0.470 92 I N 4.850 125.421 120.570 0.002 0.000 2.354 92 I HA 0.213 4.383 4.170 0.000 0.000 0.286 92 I C -0.854 175.282 176.117 0.032 0.000 1.007 92 I CA -1.016 60.290 61.300 0.011 0.000 1.167 92 I CB 1.694 39.700 38.000 0.010 0.000 1.320 92 I HN 0.197 nan 8.210 nan 0.000 0.458 93 V N 6.751 126.694 119.914 0.047 0.000 2.398 93 V HA 0.362 4.482 4.120 0.000 0.000 0.286 93 V C 0.325 176.486 176.094 0.111 0.000 1.026 93 V CA -0.939 61.406 62.300 0.075 0.000 0.868 93 V CB 1.515 33.389 31.823 0.086 0.000 0.982 93 V HN 0.602 nan 8.190 nan 0.000 0.443 94 K N 2.767 123.239 120.400 0.119 0.000 2.154 94 K HA 0.215 4.535 4.320 0.000 0.000 0.264 94 K C -0.642 176.103 176.600 0.243 0.000 1.008 94 K CA -0.546 55.841 56.287 0.166 0.000 0.937 94 K CB 1.428 34.001 32.500 0.121 0.000 1.002 94 K HN 0.698 nan 8.250 nan 0.000 0.469 95 W N 3.687 125.056 121.300 0.116 0.000 2.358 95 W HA 0.062 4.722 4.660 0.000 0.000 0.307 95 W C -0.512 176.085 176.519 0.130 0.000 1.203 95 W CA -0.457 56.966 57.345 0.131 0.000 1.279 95 W CB 0.392 29.947 29.460 0.157 0.000 1.264 95 W HN 0.431 nan 8.180 nan 0.000 0.474 96 D N 6.387 126.664 120.400 -0.206 0.000 2.499 96 D HA 0.097 4.737 4.640 0.000 0.000 0.225 96 D C 1.556 177.511 176.300 -0.576 0.000 1.124 96 D CA -0.114 53.696 54.000 -0.318 0.000 0.938 96 D CB 0.391 41.126 40.800 -0.110 0.000 1.014 96 D HN 0.654 nan 8.370 nan 0.000 0.517 97 R N 2.275 122.182 120.500 -0.989 0.000 2.143 97 R HA -0.190 4.150 4.340 0.000 0.000 0.239 97 R C 0.084 176.163 176.300 -0.369 0.000 1.126 97 R CA 1.519 57.021 56.100 -0.997 0.000 0.927 97 R CB 0.053 29.835 30.300 -0.863 0.000 0.860 97 R HN 0.296 nan 8.270 nan 0.000 0.433 98 D N 0.695 120.945 120.400 -0.250 0.000 2.494 98 D HA 0.021 4.661 4.640 0.000 0.000 0.249 98 D C 0.446 176.700 176.300 -0.077 0.000 1.223 98 D CA 0.278 54.207 54.000 -0.119 0.000 0.865 98 D CB -0.233 40.513 40.800 -0.089 0.000 0.974 98 D HN 0.279 nan 8.370 nan 0.000 0.491 99 M N 0.000 119.556 119.600 -0.073 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.283 55.300 -0.029 0.000 0.988 99 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411