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 3hpj_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 0.000 176.305 176.300 0.009 0.000 1.140 0 M CA 0.000 55.298 55.300 -0.002 0.000 0.988 0 M CB 0.000 32.602 32.600 0.004 0.000 1.302 1 I N 2.310 122.870 120.570 -0.015 0.000 2.741 1 I HA 0.002 4.172 4.170 -0.000 0.000 0.288 1 I C -0.332 175.824 176.117 0.065 0.000 1.192 1 I CA 0.978 62.268 61.300 -0.017 0.000 1.426 1 I CB 0.389 38.316 38.000 -0.123 0.000 1.367 1 I HN 0.556 nan 8.210 nan 0.000 0.563 2 Q N 7.383 127.247 119.800 0.106 0.000 2.292 2 Q HA 0.514 4.854 4.340 -0.000 0.000 0.270 2 Q C -1.155 174.973 176.000 0.213 0.000 1.024 2 Q CA -0.822 55.102 55.803 0.202 0.000 0.768 2 Q CB 2.505 31.338 28.738 0.159 0.000 1.250 2 Q HN 0.555 nan 8.270 nan 0.000 0.447 3 R N 1.023 121.702 120.500 0.299 0.000 2.562 3 R HA 0.510 4.850 4.340 -0.000 0.000 0.298 3 R C -0.653 175.768 176.300 0.202 0.000 0.961 3 R CA -0.718 55.514 56.100 0.221 0.000 0.881 3 R CB 1.828 32.243 30.300 0.193 0.000 1.159 3 R HN 0.419 nan 8.270 nan 0.000 0.450 4 T N 4.398 119.029 114.554 0.128 0.000 2.869 4 T HA 0.199 4.549 4.350 -0.000 0.000 0.295 4 T C -2.080 172.632 174.700 0.020 0.000 0.987 4 T CA -1.266 60.870 62.100 0.061 0.000 1.109 4 T CB 0.791 69.701 68.868 0.070 0.000 0.932 4 T HN 0.344 nan 8.240 nan 0.000 0.518 5 P HA 0.200 nan 4.420 nan 0.000 0.271 5 P C -0.410 176.898 177.300 0.013 0.000 1.216 5 P CA -0.446 62.648 63.100 -0.010 0.000 0.771 5 P CB 0.696 32.239 31.700 -0.262 0.000 0.864 6 K N 2.865 123.300 120.400 0.058 0.000 2.237 6 K HA 0.452 4.772 4.320 -0.000 0.000 0.270 6 K C 0.082 176.704 176.600 0.037 0.000 1.015 6 K CA -0.330 55.986 56.287 0.049 0.000 0.949 6 K CB 0.434 32.971 32.500 0.062 0.000 0.976 6 K HN 0.454 nan 8.250 nan 0.000 0.472 7 I N 2.294 122.899 120.570 0.059 0.000 2.499 7 I HA 0.180 4.350 4.170 -0.000 0.000 0.288 7 I C -0.687 175.520 176.117 0.149 0.000 1.048 7 I CA -0.619 60.728 61.300 0.078 0.000 1.062 7 I CB 1.976 39.999 38.000 0.038 0.000 1.238 7 I HN 0.409 nan 8.210 nan 0.000 0.426 8 Q N 5.228 125.179 119.800 0.252 0.000 2.356 8 Q HA 0.689 5.029 4.340 -0.000 0.000 0.270 8 Q C -1.402 174.875 176.000 0.462 0.000 1.058 8 Q CA -0.917 55.088 55.803 0.335 0.000 0.802 8 Q CB 3.642 32.585 28.738 0.341 0.000 1.303 8 Q HN 0.405 nan 8.270 nan 0.000 0.444 9 V N 3.091 123.264 119.914 0.431 0.000 2.540 9 V HA 0.670 4.790 4.120 -0.000 0.000 0.302 9 V C -1.024 175.416 176.094 0.575 0.000 1.035 9 V CA -0.758 61.758 62.300 0.360 0.000 0.873 9 V CB 0.571 32.558 31.823 0.275 0.000 0.992 9 V HN 0.789 nan 8.190 nan 0.000 0.428 10 Y N 1.298 121.730 120.300 0.221 0.000 2.741 10 Y HA 0.735 5.285 4.550 -0.000 0.000 0.339 10 Y C -0.407 175.558 175.900 0.107 0.000 1.226 10 Y CA -1.198 57.097 58.100 0.325 0.000 1.072 10 Y CB 0.855 39.456 38.460 0.235 0.000 1.331 10 Y HN 0.597 nan 8.280 nan 0.000 0.453 11 S N 0.980 116.914 115.700 0.389 0.000 2.617 11 S HA 0.431 4.901 4.470 -0.000 0.000 0.283 11 S C 0.813 175.552 174.600 0.232 0.000 1.189 11 S CA -0.458 57.868 58.200 0.209 0.000 1.036 11 S CB 2.127 65.583 63.200 0.427 0.000 1.014 11 S HN 1.055 nan 8.310 nan 0.000 0.522 12 R N 0.832 121.399 120.500 0.111 0.000 2.091 12 R HA -0.076 4.264 4.340 -0.000 0.000 0.238 12 R C 0.118 176.291 176.300 -0.213 0.000 1.136 12 R CA 1.289 57.350 56.100 -0.065 0.000 0.959 12 R CB -0.156 30.048 30.300 -0.161 0.000 0.856 12 R HN 0.788 nan 8.270 nan 0.000 0.437 13 H N -0.657 118.517 119.070 0.174 0.000 2.731 13 H HA 0.339 4.895 4.556 -0.000 0.000 0.368 13 H C -2.350 173.081 175.328 0.172 0.000 1.168 13 H CA -2.671 53.460 56.048 0.139 0.000 1.181 13 H CB 1.421 31.248 29.762 0.108 0.000 1.743 13 H HN 0.009 nan 8.280 nan 0.000 0.547 14 P HA -0.042 nan 4.420 nan 0.000 0.260 14 P C -0.564 176.870 177.300 0.224 0.000 1.172 14 P CA 0.182 63.410 63.100 0.212 0.000 0.760 14 P CB 0.112 31.899 31.700 0.146 0.000 0.773 15 A N 4.325 127.309 122.820 0.273 0.000 2.491 15 A HA 0.175 4.495 4.320 -0.000 0.000 0.261 15 A C 0.171 177.843 177.584 0.147 0.000 1.101 15 A CA 0.110 52.315 52.037 0.280 0.000 0.772 15 A CB -0.311 18.985 19.000 0.492 0.000 1.043 15 A HN 0.553 nan 8.150 nan 0.000 0.501 16 E N 2.940 123.187 120.200 0.079 0.000 2.241 16 E HA 0.219 4.569 4.350 -0.000 0.000 0.263 16 E C -1.131 175.475 176.600 0.009 0.000 0.882 16 E CA -1.163 55.262 56.400 0.042 0.000 0.769 16 E CB 1.175 30.890 29.700 0.025 0.000 1.185 16 E HN 0.639 nan 8.360 nan 0.000 0.415 17 N N 1.580 120.294 118.700 0.023 0.000 2.357 17 N HA 0.075 4.815 4.740 -0.000 0.000 0.257 17 N C 1.081 176.582 175.510 -0.015 0.000 1.250 17 N CA 1.472 54.530 53.050 0.012 0.000 0.862 17 N CB 0.876 39.383 38.487 0.034 0.000 1.066 17 N HN 0.959 nan 8.380 nan 0.000 0.468 18 G N 1.154 109.931 108.800 -0.037 0.000 2.176 18 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.253 18 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.253 18 G C -0.091 174.770 174.900 -0.064 0.000 0.979 18 G CA 0.076 45.151 45.100 -0.042 0.000 0.641 18 G HN 0.551 nan 8.290 nan 0.000 0.530 19 K N 1.279 121.626 120.400 -0.089 0.000 2.292 19 K HA 0.562 4.882 4.320 -0.000 0.000 0.257 19 K C 0.530 177.042 176.600 -0.146 0.000 0.940 19 K CA -0.007 56.224 56.287 -0.094 0.000 0.811 19 K CB 1.744 34.203 32.500 -0.068 0.000 1.120 19 K HN 0.381 nan 8.250 nan 0.000 0.428 20 S N 2.436 118.063 115.700 -0.122 0.000 2.560 20 S HA 0.143 4.613 4.470 -0.000 0.000 0.284 20 S C 0.102 174.648 174.600 -0.090 0.000 1.327 20 S CA -0.381 57.737 58.200 -0.136 0.000 1.055 20 S CB 0.519 63.666 63.200 -0.089 0.000 0.868 20 S HN 0.682 nan 8.310 nan 0.000 0.506 21 N N -0.045 118.595 118.700 -0.100 0.000 3.277 21 N HA 0.546 5.286 4.740 -0.000 0.000 0.278 21 N C -2.180 173.462 175.510 0.220 0.000 1.544 21 N CA -0.757 52.368 53.050 0.124 0.000 0.869 21 N CB 1.121 39.581 38.487 -0.044 0.000 1.584 21 N HN 0.573 nan 8.380 nan 0.000 0.564 22 F N 0.853 120.965 119.950 0.269 0.000 2.529 22 F HA 0.498 5.025 4.527 0.000 0.000 0.320 22 F C -0.069 175.719 175.800 -0.019 0.000 1.118 22 F CA -0.725 57.379 58.000 0.173 0.000 0.915 22 F CB 1.576 40.609 39.000 0.054 0.000 1.161 22 F HN 0.238 nan 8.300 nan 0.000 0.445 23 L N 4.762 125.775 121.223 -0.350 0.000 2.292 23 L HA 0.517 4.857 4.340 -0.000 0.000 0.284 23 L C -0.855 175.771 176.870 -0.407 0.000 1.065 23 L CA -0.013 54.309 54.840 -0.864 0.000 0.806 23 L CB 0.307 41.366 42.059 -1.668 0.000 1.175 23 L HN 0.467 nan 8.230 nan 0.000 0.431 24 N N 3.437 121.845 118.700 -0.486 0.000 2.269 24 N HA 0.418 5.158 4.740 -0.000 0.000 0.304 24 N C -1.568 173.744 175.510 -0.329 0.000 1.072 24 N CA -0.354 52.452 53.050 -0.408 0.000 0.802 24 N CB 1.927 39.897 38.487 -0.863 0.000 1.348 24 N HN 0.640 nan 8.380 nan 0.000 0.484 25 c N 3.346 121.928 118.600 -0.030 0.000 2.316 25 c HA 0.422 4.992 4.570 -0.000 0.000 0.324 25 c C -0.978 173.299 174.090 0.311 0.000 1.226 25 c CA -0.733 55.657 56.329 0.103 0.000 1.450 25 c CB -1.298 41.244 42.510 0.053 0.000 2.123 25 c HN 0.651 nan 8.230 nan 0.000 0.454 26 Y N 6.694 127.152 120.300 0.264 0.000 2.367 26 Y HA 0.564 5.114 4.550 -0.000 0.000 0.342 26 Y C -0.000 176.069 175.900 0.282 0.000 0.979 26 Y CA -0.536 57.766 58.100 0.337 0.000 1.161 26 Y CB 1.152 39.876 38.460 0.439 0.000 1.155 26 Y HN 0.663 nan 8.280 nan 0.000 0.503 27 V N 3.548 123.443 119.914 -0.033 0.000 2.513 27 V HA 0.948 5.068 4.120 -0.000 0.000 0.299 27 V C -0.525 175.548 176.094 -0.035 0.000 1.035 27 V CA -0.325 61.941 62.300 -0.057 0.000 0.889 27 V CB 0.970 32.745 31.823 -0.081 0.000 0.988 27 V HN 0.842 nan 8.190 nan 0.000 0.440 28 S N 1.574 117.318 115.700 0.072 0.000 2.596 28 S HA 0.825 5.295 4.470 -0.000 0.000 0.270 28 S C 0.563 175.284 174.600 0.201 0.000 1.155 28 S CA 0.075 58.329 58.200 0.090 0.000 0.827 28 S CB 1.178 64.259 63.200 -0.197 0.000 1.130 28 S HN 2.641 nan 8.310 nan 0.000 0.467 29 G N 0.296 109.162 108.800 0.110 0.000 2.148 29 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.254 29 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.254 29 G C -0.187 174.795 174.900 0.137 0.000 0.981 29 G CA 0.634 45.792 45.100 0.097 0.000 0.670 29 G HN 1.689 nan 8.290 nan 0.000 0.528 30 F N -0.737 119.262 119.950 0.082 0.000 2.450 30 F HA 0.920 5.447 4.527 0.000 0.000 0.328 30 F C 0.161 176.133 175.800 0.286 0.000 1.068 30 F CA -1.856 56.163 58.000 0.032 0.000 1.007 30 F CB 1.297 40.124 39.000 -0.287 0.000 1.251 30 F HN 0.174 nan 8.300 nan 0.000 0.492 31 H N 0.780 120.103 119.070 0.422 0.000 3.123 31 H HA 0.293 4.849 4.556 -0.000 0.000 0.346 31 H C -2.994 172.642 175.328 0.513 0.000 1.138 31 H CA -1.367 54.960 56.048 0.465 0.000 1.273 31 H CB 2.982 32.896 29.762 0.252 0.000 1.926 31 H HN 0.479 nan 8.280 nan 0.000 0.524 32 P HA 0.040 nan 4.420 nan 0.000 0.286 32 P C 0.566 177.974 177.300 0.180 0.000 1.293 32 P CA -0.107 63.123 63.100 0.218 0.000 0.770 32 P CB 0.908 32.701 31.700 0.156 0.000 1.206 33 S N -2.661 112.889 115.700 -0.250 0.000 2.501 33 S HA 0.005 4.475 4.470 -0.000 0.000 0.220 33 S C 0.410 175.008 174.600 -0.004 0.000 0.997 33 S CA 0.078 58.052 58.200 -0.377 0.000 0.919 33 S CB -0.916 61.576 63.200 -1.180 0.000 0.778 33 S HN 0.309 nan 8.310 nan 0.000 0.523 34 D N 1.915 122.299 120.400 -0.026 0.000 2.502 34 D HA 0.337 4.977 4.640 -0.000 0.000 0.249 34 D C -0.525 175.789 176.300 0.023 0.000 1.188 34 D CA 0.744 54.729 54.000 -0.026 0.000 0.890 34 D CB 0.210 40.974 40.800 -0.061 0.000 1.140 34 D HN 0.421 nan 8.370 nan 0.000 0.505 35 I N 1.382 121.938 120.570 -0.024 0.000 2.827 35 I HA 0.226 4.396 4.170 -0.000 0.000 0.298 35 I C -1.069 174.968 176.117 -0.133 0.000 1.235 35 I CA -0.788 60.452 61.300 -0.100 0.000 1.021 35 I CB 1.875 39.668 38.000 -0.346 0.000 1.259 35 I HN 0.102 nan 8.210 nan 0.000 0.427 36 E N 5.581 125.683 120.200 -0.164 0.000 2.176 36 E HA 0.597 4.947 4.350 -0.000 0.000 0.267 36 E C -1.534 174.893 176.600 -0.287 0.000 0.893 36 E CA -0.649 55.642 56.400 -0.181 0.000 0.761 36 E CB 2.724 32.351 29.700 -0.122 0.000 1.133 36 E HN 0.234 nan 8.360 nan 0.000 0.409 37 V N 3.491 123.142 119.914 -0.439 0.000 2.569 37 V HA 0.330 4.450 4.120 -0.000 0.000 0.301 37 V C -0.854 174.952 176.094 -0.480 0.000 1.044 37 V CA -0.883 61.043 62.300 -0.623 0.000 0.874 37 V CB 1.905 32.968 31.823 -1.267 0.000 1.002 37 V HN 0.680 nan 8.190 nan 0.000 0.424 38 D N 4.013 124.246 120.400 -0.277 0.000 2.457 38 D HA 0.624 5.264 4.640 -0.000 0.000 0.240 38 D C -0.725 175.506 176.300 -0.115 0.000 1.041 38 D CA -0.350 53.556 54.000 -0.155 0.000 0.861 38 D CB 2.976 43.720 40.800 -0.094 0.000 1.394 38 D HN 0.289 nan 8.370 nan 0.000 0.473 39 L N 1.369 122.554 121.223 -0.064 0.000 2.322 39 L HA 0.535 4.875 4.340 -0.000 0.000 0.279 39 L C -0.312 176.554 176.870 -0.007 0.000 1.036 39 L CA -0.792 54.024 54.840 -0.040 0.000 0.807 39 L CB 1.126 43.155 42.059 -0.051 0.000 1.226 39 L HN 0.109 nan 8.230 nan 0.000 0.433 40 L N 2.932 124.168 121.223 0.021 0.000 2.365 40 L HA 0.575 4.914 4.340 -0.000 0.000 0.273 40 L C -0.472 176.412 176.870 0.022 0.000 1.000 40 L CA -0.673 54.177 54.840 0.017 0.000 0.819 40 L CB 2.118 44.175 42.059 -0.004 0.000 1.284 40 L HN 0.520 nan 8.230 nan 0.000 0.418 41 K N 3.030 123.402 120.400 -0.046 0.000 2.394 41 K HA 0.304 4.624 4.320 -0.000 0.000 0.260 41 K C -0.338 176.147 176.600 -0.192 0.000 0.967 41 K CA -0.491 55.650 56.287 -0.243 0.000 0.855 41 K CB 0.776 33.208 32.500 -0.114 0.000 1.101 41 K HN 0.672 nan 8.250 nan 0.000 0.433 42 N N 3.243 121.800 118.700 -0.237 0.000 2.710 42 N HA -0.236 4.504 4.740 -0.000 0.000 0.249 42 N C 0.556 176.025 175.510 -0.069 0.000 1.059 42 N CA 1.562 54.536 53.050 -0.128 0.000 0.720 42 N CB -1.162 37.259 38.487 -0.109 0.000 0.983 42 N HN 1.115 nan 8.380 nan 0.000 0.544 43 G N -1.271 107.496 108.800 -0.056 0.000 2.234 43 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.235 43 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.235 43 G C -0.201 174.682 174.900 -0.028 0.000 0.997 43 G CA 0.488 45.569 45.100 -0.032 0.000 0.623 43 G HN 0.538 nan 8.290 nan 0.000 0.514 44 E N 0.202 120.382 120.200 -0.033 0.000 2.191 44 E HA 0.552 4.902 4.350 -0.000 0.000 0.274 44 E C 0.211 176.801 176.600 -0.016 0.000 0.948 44 E CA -0.966 55.421 56.400 -0.022 0.000 0.802 44 E CB 1.560 31.247 29.700 -0.021 0.000 1.137 44 E HN 0.270 nan 8.360 nan 0.000 0.397 45 R N 2.839 123.332 120.500 -0.013 0.000 2.449 45 R HA 0.126 4.465 4.340 -0.000 0.000 0.296 45 R C -0.324 175.976 176.300 -0.001 0.000 1.047 45 R CA -0.132 55.961 56.100 -0.011 0.000 1.018 45 R CB 0.203 30.494 30.300 -0.014 0.000 0.962 45 R HN 0.508 nan 8.270 nan 0.000 0.428 46 I N 4.645 125.218 120.570 0.006 0.000 2.496 46 I HA -0.054 4.116 4.170 -0.000 0.000 0.285 46 I C 1.398 177.519 176.117 0.006 0.000 1.080 46 I CA 0.222 61.531 61.300 0.014 0.000 1.404 46 I CB 1.231 39.244 38.000 0.022 0.000 1.403 46 I HN 0.700 nan 8.210 nan 0.000 0.539 47 E N 5.134 125.337 120.200 0.006 0.000 2.122 47 E HA -0.070 4.280 4.350 -0.000 0.000 0.190 47 E C 0.450 177.050 176.600 -0.001 0.000 0.977 47 E CA 0.701 57.103 56.400 0.003 0.000 0.820 47 E CB 0.203 29.905 29.700 0.002 0.000 0.770 47 E HN 0.497 nan 8.360 nan 0.000 0.462 48 K N 1.628 122.024 120.400 -0.007 0.000 2.518 48 K HA 0.254 4.574 4.320 -0.000 0.000 0.244 48 K C -0.433 176.143 176.600 -0.039 0.000 1.232 48 K CA -0.100 56.175 56.287 -0.020 0.000 1.189 48 K CB 0.435 32.924 32.500 -0.017 0.000 1.737 48 K HN -0.187 nan 8.250 nan 0.000 0.333 49 V N 1.619 121.510 119.914 -0.037 0.000 2.448 49 V HA 0.283 4.403 4.120 -0.000 0.000 0.295 49 V C -0.068 175.947 176.094 -0.132 0.000 1.025 49 V CA -0.764 61.500 62.300 -0.059 0.000 0.859 49 V CB 1.715 33.559 31.823 0.035 0.000 0.988 49 V HN 0.512 nan 8.190 nan 0.000 0.431 50 E N 2.482 122.444 120.200 -0.398 0.000 2.249 50 E HA 0.690 5.040 4.350 -0.000 0.000 0.263 50 E C -1.258 174.937 176.600 -0.675 0.000 0.950 50 E CA -0.773 55.284 56.400 -0.570 0.000 0.827 50 E CB 2.214 31.470 29.700 -0.741 0.000 1.220 50 E HN 0.966 nan 8.360 nan 0.000 0.411 51 H N -2.314 116.435 119.070 -0.536 0.000 2.928 51 H HA 0.478 5.034 4.556 -0.000 0.000 0.371 51 H C -0.694 174.553 175.328 -0.135 0.000 1.186 51 H CA -1.059 54.684 56.048 -0.507 0.000 1.134 51 H CB 0.968 30.017 29.762 -1.188 0.000 1.824 51 H HN 0.413 nan 8.280 nan 0.000 0.554 52 S N 0.681 116.453 115.700 0.120 0.000 2.617 52 S HA 0.122 4.592 4.470 -0.000 0.000 0.259 52 S C -0.296 174.360 174.600 0.093 0.000 1.301 52 S CA -0.776 57.500 58.200 0.127 0.000 0.984 52 S CB 0.456 63.766 63.200 0.184 0.000 0.954 52 S HN 0.694 nan 8.310 nan 0.000 0.572 53 D N 0.845 121.274 120.400 0.049 0.000 2.304 53 D HA 0.207 4.847 4.640 -0.000 0.000 0.250 53 D C 0.028 176.344 176.300 0.027 0.000 1.107 53 D CA -0.401 53.620 54.000 0.034 0.000 0.885 53 D CB 0.830 41.634 40.800 0.006 0.000 1.192 53 D HN 0.459 nan 8.370 nan 0.000 0.436 54 L N 2.305 123.558 121.223 0.050 0.000 2.628 54 L HA -0.011 4.329 4.340 -0.000 0.000 0.274 54 L C 0.229 177.091 176.870 -0.014 0.000 1.209 54 L CA 1.069 55.927 54.840 0.030 0.000 0.930 54 L CB -0.015 42.071 42.059 0.045 0.000 1.183 54 L HN 0.279 nan 8.230 nan 0.000 0.492 55 S N 3.900 119.484 115.700 -0.193 0.000 2.806 55 S HA 0.904 5.374 4.470 -0.000 0.000 0.306 55 S C -1.109 173.300 174.600 -0.319 0.000 1.167 55 S CA -0.440 57.544 58.200 -0.360 0.000 0.847 55 S CB 0.956 63.807 63.200 -0.580 0.000 1.216 55 S HN 0.530 nan 8.310 nan 0.000 0.532 56 F N -0.749 119.065 119.950 -0.226 0.000 2.645 56 F HA 0.821 5.348 4.527 -0.000 0.000 0.310 56 F C -0.267 175.596 175.800 0.105 0.000 1.102 56 F CA -0.923 57.002 58.000 -0.125 0.000 0.952 56 F CB 0.855 39.639 39.000 -0.361 0.000 1.326 56 F HN 0.399 nan 8.300 nan 0.000 0.456 57 S N 0.465 116.354 115.700 0.315 0.000 2.694 57 S HA 0.325 4.795 4.470 -0.000 0.000 0.278 57 S C 0.920 175.498 174.600 -0.036 0.000 1.152 57 S CA -0.827 57.451 58.200 0.130 0.000 1.010 57 S CB 1.252 64.496 63.200 0.075 0.000 1.104 57 S HN 0.725 nan 8.310 nan 0.000 0.547 58 K N 1.133 121.456 120.400 -0.128 0.000 2.113 58 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 58 K C 1.076 177.426 176.600 -0.417 0.000 1.047 58 K CA 1.797 57.927 56.287 -0.262 0.000 0.928 58 K CB -0.224 32.175 32.500 -0.168 0.000 0.716 58 K HN 0.634 nan 8.250 nan 0.000 0.446 59 D N -1.841 118.414 120.400 -0.241 0.000 2.328 59 D HA -0.108 4.532 4.640 -0.000 0.000 0.226 59 D C -0.274 175.977 176.300 -0.082 0.000 1.066 59 D CA -0.021 53.874 54.000 -0.174 0.000 0.861 59 D CB -0.439 40.343 40.800 -0.030 0.000 0.912 59 D HN 0.438 nan 8.370 nan 0.000 0.521 60 W N -0.006 121.254 121.300 -0.067 0.000 1.619 60 W HA -0.274 4.386 4.660 -0.000 0.000 0.250 60 W C 0.306 176.599 176.519 -0.377 0.000 1.014 60 W CA 0.437 57.614 57.345 -0.279 0.000 0.427 60 W CB -2.488 26.775 29.460 -0.328 0.000 2.027 60 W HN 0.202 nan 8.180 nan 0.000 1.216 61 S N 0.749 116.433 115.700 -0.026 0.000 2.565 61 S HA 0.636 5.106 4.470 -0.000 0.000 0.274 61 S C -0.151 174.296 174.600 -0.255 0.000 1.309 61 S CA -0.704 57.442 58.200 -0.090 0.000 1.043 61 S CB 0.837 64.055 63.200 0.030 0.000 0.939 61 S HN 0.064 nan 8.310 nan 0.000 0.504 62 F N 2.010 121.758 119.950 -0.336 0.000 2.382 62 F HA 0.503 5.030 4.527 0.000 0.000 0.331 62 F C 0.308 175.793 175.800 -0.526 0.000 1.121 62 F CA -0.492 57.178 58.000 -0.550 0.000 1.183 62 F CB 0.583 38.995 39.000 -0.981 0.000 1.207 62 F HN 0.749 nan 8.300 nan 0.000 0.555 63 Y N -0.230 120.062 120.300 -0.014 0.000 2.534 63 Y HA 0.843 5.392 4.550 -0.000 0.000 0.345 63 Y C -1.967 174.091 175.900 0.262 0.000 1.031 63 Y CA -1.750 56.406 58.100 0.094 0.000 1.022 63 Y CB 1.210 39.705 38.460 0.058 0.000 1.292 63 Y HN 0.462 nan 8.280 nan 0.000 0.459 64 L N 3.675 125.157 121.223 0.431 0.000 2.466 64 L HA 0.526 4.866 4.340 -0.000 0.000 0.258 64 L C -1.671 175.508 176.870 0.515 0.000 0.973 64 L CA -1.100 53.978 54.840 0.396 0.000 0.826 64 L CB 2.626 44.909 42.059 0.373 0.000 1.372 64 L HN 0.750 nan 8.230 nan 0.000 0.409 65 L N 2.071 123.582 121.223 0.480 0.000 2.305 65 L HA 0.544 4.884 4.340 -0.000 0.000 0.284 65 L C -1.371 175.735 176.870 0.393 0.000 1.013 65 L CA 0.067 55.219 54.840 0.520 0.000 0.819 65 L CB 0.893 43.204 42.059 0.420 0.000 1.227 65 L HN 0.264 nan 8.230 nan 0.000 0.417 66 Y N 5.392 125.868 120.300 0.294 0.000 2.361 66 Y HA 0.628 5.178 4.550 0.000 0.000 0.332 66 Y C -0.565 175.459 175.900 0.206 0.000 1.101 66 Y CA -0.096 58.122 58.100 0.197 0.000 1.137 66 Y CB 1.447 39.948 38.460 0.068 0.000 1.207 66 Y HN 0.603 nan 8.280 nan 0.000 0.463 67 Y N -1.076 119.312 120.300 0.147 0.000 2.609 67 Y HA 0.773 5.323 4.550 0.000 0.000 0.336 67 Y C -1.038 174.927 175.900 0.107 0.000 1.129 67 Y CA -1.305 56.846 58.100 0.085 0.000 1.040 67 Y CB 1.783 40.301 38.460 0.098 0.000 1.310 67 Y HN 0.517 nan 8.280 nan 0.000 0.460 68 T N 1.057 115.746 114.554 0.224 0.000 2.942 68 T HA 0.284 4.634 4.350 -0.000 0.000 0.327 68 T C -1.665 172.966 174.700 -0.115 0.000 1.360 68 T CA -0.799 61.328 62.100 0.045 0.000 1.055 68 T CB 1.376 70.203 68.868 -0.069 0.000 1.261 68 T HN 0.778 nan 8.240 nan 0.000 0.485 69 E N 2.707 122.693 120.200 -0.357 0.000 2.384 69 E HA 0.464 4.814 4.350 -0.000 0.000 0.266 69 E C -0.627 175.877 176.600 -0.160 0.000 1.012 69 E CA -0.070 55.957 56.400 -0.621 0.000 0.901 69 E CB 0.496 29.847 29.700 -0.582 0.000 0.967 69 E HN 0.431 nan 8.360 nan 0.000 0.435 70 F N -1.267 118.438 119.950 -0.408 0.000 2.686 70 F HA 0.491 5.018 4.527 -0.000 0.000 0.311 70 F C -1.236 174.426 175.800 -0.230 0.000 1.128 70 F CA -1.404 56.414 58.000 -0.303 0.000 0.946 70 F CB 1.238 39.964 39.000 -0.457 0.000 1.336 70 F HN 0.059 nan 8.300 nan 0.000 0.457 71 T N 3.492 117.819 114.554 -0.379 0.000 2.864 71 T HA 0.517 4.867 4.350 -0.000 0.000 0.310 71 T C -2.888 171.553 174.700 -0.432 0.000 1.040 71 T CA -1.150 60.679 62.100 -0.451 0.000 0.977 71 T CB 1.312 70.070 68.868 -0.183 0.000 0.976 71 T HN 0.383 nan 8.240 nan 0.000 0.459 72 P HA 0.289 nan 4.420 nan 0.000 0.271 72 P C 0.018 177.337 177.300 0.031 0.000 1.216 72 P CA -0.224 62.763 63.100 -0.189 0.000 0.776 72 P CB 0.522 32.165 31.700 -0.096 0.000 0.881 73 T N -2.145 112.517 114.554 0.181 0.000 2.858 73 T HA 0.328 4.678 4.350 -0.000 0.000 0.285 73 T C 1.001 175.795 174.700 0.157 0.000 1.052 73 T CA -0.595 61.582 62.100 0.129 0.000 1.009 73 T CB 1.477 70.412 68.868 0.111 0.000 1.241 73 T HN 0.329 nan 8.240 nan 0.000 0.542 74 E N 0.051 120.312 120.200 0.101 0.000 2.106 74 E HA -0.046 4.304 4.350 -0.000 0.000 0.192 74 E C 1.763 178.418 176.600 0.091 0.000 0.984 74 E CA 1.033 57.484 56.400 0.085 0.000 0.806 74 E CB 0.035 29.765 29.700 0.051 0.000 0.750 74 E HN 0.602 nan 8.360 nan 0.000 0.458 75 K N 0.094 120.546 120.400 0.087 0.000 2.284 75 K HA 0.042 4.362 4.320 -0.000 0.000 0.198 75 K C -0.194 176.446 176.600 0.067 0.000 1.048 75 K CA 0.072 56.398 56.287 0.065 0.000 0.987 75 K CB 0.406 32.931 32.500 0.042 0.000 0.800 75 K HN 0.076 nan 8.250 nan 0.000 0.486 76 D N 2.590 123.051 120.400 0.101 0.000 2.351 76 D HA 0.057 4.697 4.640 -0.000 0.000 0.251 76 D C -0.313 176.008 176.300 0.035 0.000 1.137 76 D CA 0.482 54.493 54.000 0.018 0.000 0.879 76 D CB 1.006 41.820 40.800 0.024 0.000 1.181 76 D HN 0.072 nan 8.370 nan 0.000 0.448 77 E N 1.321 121.453 120.200 -0.113 0.000 2.204 77 E HA 0.361 4.711 4.350 -0.000 0.000 0.276 77 E C -0.792 175.667 176.600 -0.235 0.000 0.974 77 E CA -0.639 55.757 56.400 -0.006 0.000 0.815 77 E CB 1.311 31.019 29.700 0.013 0.000 1.119 77 E HN 0.339 nan 8.360 nan 0.000 0.393 78 Y N 0.348 120.813 120.300 0.276 0.000 2.524 78 Y HA 0.686 5.236 4.550 0.000 0.000 0.344 78 Y C 0.029 176.024 175.900 0.158 0.000 1.012 78 Y CA -0.771 57.424 58.100 0.157 0.000 1.068 78 Y CB 2.229 40.697 38.460 0.015 0.000 1.249 78 Y HN 0.585 nan 8.280 nan 0.000 0.468 79 A N 0.593 123.530 122.820 0.196 0.000 2.594 79 A HA 0.674 4.994 4.320 -0.000 0.000 0.291 79 A C -1.794 175.829 177.584 0.066 0.000 1.105 79 A CA -0.751 51.367 52.037 0.134 0.000 0.694 79 A CB 1.130 20.180 19.000 0.084 0.000 1.291 79 A HN 0.854 nan 8.150 nan 0.000 0.410 80 c N 0.878 119.506 118.600 0.047 0.000 2.382 80 c HA 0.852 5.422 4.570 -0.000 0.000 0.327 80 c C 0.034 174.108 174.090 -0.027 0.000 1.250 80 c CA -0.470 55.854 56.329 -0.009 0.000 1.707 80 c CB 0.479 42.986 42.510 -0.004 0.000 2.272 80 c HN 0.903 nan 8.230 nan 0.000 0.506 81 R N 4.584 125.042 120.500 -0.069 0.000 2.393 81 R HA 0.760 5.100 4.340 -0.000 0.000 0.315 81 R C -1.821 174.405 176.300 -0.123 0.000 0.952 81 R CA -0.348 55.709 56.100 -0.073 0.000 0.842 81 R CB 1.436 31.699 30.300 -0.061 0.000 1.163 81 R HN 0.662 nan 8.270 nan 0.000 0.450 82 V N 4.462 124.309 119.914 -0.112 0.000 2.531 82 V HA 0.394 4.514 4.120 -0.000 0.000 0.301 82 V C -0.618 175.412 176.094 -0.106 0.000 1.034 82 V CA -0.958 61.251 62.300 -0.153 0.000 0.865 82 V CB 1.770 33.492 31.823 -0.168 0.000 0.995 82 V HN 0.731 nan 8.190 nan 0.000 0.424 83 N N 2.436 121.071 118.700 -0.109 0.000 2.335 83 N HA 0.581 5.321 4.740 -0.000 0.000 0.304 83 N C -1.272 174.230 175.510 -0.014 0.000 1.135 83 N CA -0.408 52.609 53.050 -0.055 0.000 0.817 83 N CB 1.831 40.284 38.487 -0.057 0.000 1.294 83 N HN 0.914 nan 8.380 nan 0.000 0.497 84 H N 1.078 120.087 119.070 -0.102 0.000 3.037 84 H HA 0.121 4.677 4.556 -0.000 0.000 0.336 84 H C 0.003 175.310 175.328 -0.036 0.000 1.323 84 H CA -0.457 55.538 56.048 -0.089 0.000 1.159 84 H CB 1.349 31.039 29.762 -0.120 0.000 1.882 84 H HN 0.265 nan 8.280 nan 0.000 0.535 85 V N 2.957 122.563 119.914 -0.513 0.000 2.546 85 V HA -0.238 3.882 4.120 -0.000 0.000 0.254 85 V C 2.091 178.149 176.094 -0.060 0.000 1.076 85 V CA 3.194 65.342 62.300 -0.254 0.000 1.087 85 V CB -0.646 31.011 31.823 -0.276 0.000 0.674 85 V HN 0.890 nan 8.190 nan 0.000 0.470 86 T N -2.256 112.362 114.554 0.106 0.000 3.085 86 T HA 0.140 4.490 4.350 -0.000 0.000 0.263 86 T C 0.610 175.377 174.700 0.111 0.000 1.127 86 T CA 0.271 62.475 62.100 0.174 0.000 1.103 86 T CB -0.311 68.734 68.868 0.295 0.000 0.921 86 T HN 0.358 nan 8.240 nan 0.000 0.510 87 L N 2.440 123.717 121.223 0.090 0.000 2.296 87 L HA 0.374 4.714 4.340 -0.000 0.000 0.286 87 L C 1.451 178.335 176.870 0.023 0.000 1.023 87 L CA -0.688 54.184 54.840 0.052 0.000 0.812 87 L CB 1.787 43.875 42.059 0.048 0.000 1.223 87 L HN 0.205 nan 8.230 nan 0.000 0.421 88 S N 1.640 117.351 115.700 0.017 0.000 2.428 88 S HA -0.057 4.413 4.470 -0.000 0.000 0.230 88 S C 0.457 175.057 174.600 0.000 0.000 1.014 88 S CA 0.177 58.382 58.200 0.007 0.000 0.957 88 S CB -0.092 63.113 63.200 0.009 0.000 0.784 88 S HN 0.748 nan 8.310 nan 0.000 0.499 89 Q N -0.335 119.465 119.800 0.001 0.000 2.511 89 Q HA 0.598 4.938 4.340 -0.000 0.000 0.289 89 Q C -3.539 172.456 176.000 -0.008 0.000 1.021 89 Q CA -2.620 53.179 55.803 -0.006 0.000 0.785 89 Q CB 0.587 29.322 28.738 -0.005 0.000 1.472 89 Q HN -0.073 nan 8.270 nan 0.000 0.411 90 P HA 0.079 nan 4.420 nan 0.000 0.268 90 P C -1.151 176.138 177.300 -0.020 0.000 1.204 90 P CA -0.071 63.014 63.100 -0.025 0.000 0.768 90 P CB 0.448 32.128 31.700 -0.034 0.000 0.842 91 K N 3.796 124.182 120.400 -0.024 0.000 2.234 91 K HA 0.383 4.703 4.320 -0.000 0.000 0.277 91 K C -0.736 175.855 176.600 -0.015 0.000 1.038 91 K CA -0.139 56.140 56.287 -0.014 0.000 0.888 91 K CB 0.013 32.507 32.500 -0.011 0.000 1.091 91 K HN 0.341 nan 8.250 nan 0.000 0.467 92 I N 5.313 125.882 120.570 -0.002 0.000 2.321 92 I HA 0.245 4.415 4.170 -0.000 0.000 0.291 92 I C -0.666 175.467 176.117 0.026 0.000 0.998 92 I CA -1.228 60.076 61.300 0.006 0.000 1.227 92 I CB 1.596 39.601 38.000 0.008 0.000 1.368 92 I HN 0.245 nan 8.210 nan 0.000 0.466 93 V N 7.187 127.125 119.914 0.041 0.000 2.357 93 V HA 0.237 4.357 4.120 -0.000 0.000 0.284 93 V C 0.286 176.444 176.094 0.106 0.000 1.018 93 V CA -0.946 61.396 62.300 0.070 0.000 0.841 93 V CB 1.362 33.235 31.823 0.082 0.000 0.991 93 V HN 0.656 nan 8.190 nan 0.000 0.437 94 K N 3.538 124.003 120.400 0.109 0.000 2.401 94 K HA 0.075 4.395 4.320 -0.000 0.000 0.278 94 K C -0.336 176.403 176.600 0.232 0.000 1.018 94 K CA -0.297 56.081 56.287 0.152 0.000 0.981 94 K CB 0.852 33.415 32.500 0.105 0.000 0.933 94 K HN 0.674 nan 8.250 nan 0.000 0.477 95 W N 4.485 125.848 121.300 0.105 0.000 2.303 95 W HA 0.000 4.660 4.660 -0.000 0.000 0.318 95 W C -0.331 176.266 176.519 0.131 0.000 1.362 95 W CA 0.010 57.432 57.345 0.128 0.000 1.234 95 W CB 0.328 29.883 29.460 0.159 0.000 1.248 95 W HN 0.449 nan 8.180 nan 0.000 0.546 96 D N 5.894 126.123 120.400 -0.285 0.000 2.408 96 D HA 0.154 4.794 4.640 -0.000 0.000 0.243 96 D C 1.292 177.157 176.300 -0.724 0.000 1.075 96 D CA -0.573 53.168 54.000 -0.432 0.000 0.832 96 D CB 1.296 42.008 40.800 -0.147 0.000 1.162 96 D HN 0.677 nan 8.370 nan 0.000 0.515 97 R N 2.316 122.270 120.500 -0.909 0.000 2.193 97 R HA -0.058 4.282 4.340 -0.000 0.000 0.229 97 R C -0.126 176.069 176.300 -0.175 0.000 1.110 97 R CA 0.978 56.697 56.100 -0.635 0.000 0.988 97 R CB -0.041 29.945 30.300 -0.523 0.000 0.871 97 R HN 0.214 nan 8.270 nan 0.000 0.458 98 D N 0.222 120.532 120.400 -0.149 0.000 2.336 98 D HA 0.168 4.808 4.640 -0.000 0.000 0.228 98 D C 0.449 176.737 176.300 -0.019 0.000 1.120 98 D CA 0.401 54.369 54.000 -0.053 0.000 0.839 98 D CB 0.257 41.025 40.800 -0.053 0.000 0.932 98 D HN 0.304 nan 8.370 nan 0.000 0.509 99 M N 0.000 119.600 119.600 -0.000 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.327 55.300 0.046 0.000 0.988 99 M CB 0.000 32.622 32.600 0.037 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411