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 3c0v_1_C DATA FIRST_RESID 1 DATA SEQUENCE MVKEFNTQTE LSVRLEALWA VLSKDFITVV PKVLPHIVKD VQLIEGDGGV DATA SEQUENCE GTILIFNFLP EVSPSYQREE ITEFDESSHE IGLQVIEGGY LSQGLSYYKT DATA SEQUENCE TFKLSEIEED KTLVNVKISY DHDSDIEEKV TPTKTSQSTL MYLRRLERYL DATA SEQUENCE S 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.206 176.300 -0.156 0.000 1.140 1 M CA 0.000 55.237 55.300 -0.105 0.000 0.988 1 M CB 0.000 32.543 32.600 -0.095 0.000 1.302 2 V N 2.222 122.021 119.914 -0.192 0.000 2.557 2 V HA 0.136 4.257 4.120 0.001 0.000 0.301 2 V C 0.335 176.294 176.094 -0.224 0.000 1.026 2 V CA 0.494 62.663 62.300 -0.218 0.000 1.137 2 V CB -0.291 31.392 31.823 -0.233 0.000 0.917 2 V HN 0.645 nan 8.190 nan 0.000 0.484 3 K N 3.652 123.820 120.400 -0.386 0.000 2.238 3 K HA 0.663 4.984 4.320 0.001 0.000 0.239 3 K C -0.470 175.981 176.600 -0.248 0.000 0.987 3 K CA -0.746 55.300 56.287 -0.400 0.000 0.857 3 K CB 2.134 34.211 32.500 -0.705 0.000 1.154 3 K HN 0.763 nan 8.250 nan 0.000 0.439 4 E N 1.611 121.805 120.200 -0.011 0.000 2.248 4 E HA 0.317 4.668 4.350 0.001 0.000 0.267 4 E C -1.775 174.997 176.600 0.285 0.000 0.877 4 E CA -0.675 55.807 56.400 0.137 0.000 0.759 4 E CB 1.126 30.853 29.700 0.045 0.000 1.182 4 E HN 0.407 nan 8.360 nan 0.000 0.418 5 F N 4.129 124.173 119.950 0.157 0.000 2.507 5 F HA 0.511 5.039 4.527 0.001 0.000 0.325 5 F C -0.957 174.842 175.800 -0.002 0.000 1.116 5 F CA -0.619 57.426 58.000 0.076 0.000 0.930 5 F CB 1.251 40.264 39.000 0.021 0.000 1.146 5 F HN 0.343 nan 8.300 nan 0.000 0.447 6 N N 4.025 122.446 118.700 -0.464 0.000 2.296 6 N HA 0.390 5.130 4.740 0.001 0.000 0.294 6 N C -1.048 174.246 175.510 -0.361 0.000 1.033 6 N CA -0.279 52.615 53.050 -0.260 0.000 0.839 6 N CB 2.317 40.697 38.487 -0.179 0.000 1.395 6 N HN 0.713 nan 8.380 nan 0.000 0.479 7 T N 0.112 114.595 114.554 -0.118 0.000 2.647 7 T HA 0.484 4.835 4.350 0.001 0.000 0.295 7 T C -1.877 172.825 174.700 0.003 0.000 1.126 7 T CA -0.336 61.734 62.100 -0.050 0.000 1.040 7 T CB 1.455 70.377 68.868 0.089 0.000 1.472 7 T HN 0.567 nan 8.240 nan 0.000 0.500 8 Q N 0.208 120.026 119.800 0.030 0.000 2.804 8 Q HA 0.569 4.909 4.340 0.001 0.000 0.302 8 Q C -1.620 174.412 176.000 0.053 0.000 0.885 8 Q CA -0.744 55.085 55.803 0.043 0.000 0.759 8 Q CB 1.175 29.927 28.738 0.023 0.000 1.465 8 Q HN 0.724 nan 8.270 nan 0.000 0.432 9 T N -0.649 113.940 114.554 0.058 0.000 2.889 9 T HA 0.471 4.822 4.350 0.001 0.000 0.315 9 T C -1.682 173.042 174.700 0.039 0.000 1.291 9 T CA -0.386 61.743 62.100 0.048 0.000 1.028 9 T CB 1.663 70.564 68.868 0.055 0.000 1.235 9 T HN 0.518 nan 8.240 nan 0.000 0.491 10 E N 2.804 123.020 120.200 0.027 0.000 2.133 10 E HA 0.522 4.872 4.350 0.001 0.000 0.274 10 E C -0.710 175.899 176.600 0.015 0.000 0.930 10 E CA -0.596 55.816 56.400 0.020 0.000 0.770 10 E CB 1.553 31.261 29.700 0.014 0.000 1.104 10 E HN 0.425 nan 8.360 nan 0.000 0.403 11 L N 1.737 122.968 121.223 0.012 0.000 2.334 11 L HA 0.336 4.677 4.340 0.001 0.000 0.276 11 L C 0.406 177.278 176.870 0.003 0.000 1.014 11 L CA -0.753 54.090 54.840 0.005 0.000 0.815 11 L CB 1.824 43.882 42.059 -0.001 0.000 1.268 11 L HN 0.448 nan 8.230 nan 0.000 0.428 12 S N 2.316 118.017 115.700 0.002 0.000 3.697 12 S HA 0.263 4.734 4.470 0.001 0.000 0.207 12 S C -0.100 174.500 174.600 0.001 0.000 1.459 12 S CA -0.438 57.763 58.200 0.001 0.000 1.122 12 S CB -0.573 62.628 63.200 0.002 0.000 1.311 12 S HN 0.415 nan 8.310 nan 0.000 0.487 13 V N -1.352 118.563 119.914 0.001 0.000 3.078 13 V HA 0.613 4.733 4.120 0.001 0.000 0.311 13 V C -0.318 175.776 176.094 0.000 0.000 1.138 13 V CA -1.669 60.633 62.300 0.002 0.000 1.007 13 V CB 1.447 33.273 31.823 0.006 0.000 1.045 13 V HN 0.224 nan 8.190 nan 0.000 0.432 14 R N 1.191 121.692 120.500 0.002 0.000 2.590 14 R HA 0.264 4.604 4.340 0.001 0.000 0.274 14 R C 1.205 177.501 176.300 -0.007 0.000 1.061 14 R CA 0.109 56.207 56.100 -0.003 0.000 1.081 14 R CB 0.845 31.146 30.300 0.003 0.000 0.984 14 R HN 0.897 nan 8.270 nan 0.000 0.448 15 L N 2.801 124.003 121.223 -0.035 0.000 2.012 15 L HA -0.263 4.077 4.340 0.001 0.000 0.210 15 L C 1.455 178.298 176.870 -0.045 0.000 1.073 15 L CA 1.854 56.649 54.840 -0.075 0.000 0.748 15 L CB -0.024 41.929 42.059 -0.176 0.000 0.891 15 L HN 0.624 nan 8.230 nan 0.000 0.431 16 E N 0.279 120.463 120.200 -0.028 0.000 2.110 16 E HA -0.201 4.150 4.350 0.001 0.000 0.193 16 E C 2.142 178.817 176.600 0.124 0.000 0.988 16 E CA 1.399 57.836 56.400 0.061 0.000 0.804 16 E CB -0.444 29.291 29.700 0.058 0.000 0.745 16 E HN 0.663 nan 8.360 nan 0.000 0.458 17 A N 0.380 123.244 122.820 0.074 0.000 1.930 17 A HA -0.094 4.226 4.320 0.001 0.000 0.217 17 A C 2.128 179.757 177.584 0.076 0.000 1.175 17 A CA 1.045 53.124 52.037 0.070 0.000 0.627 17 A CB -0.487 18.540 19.000 0.044 0.000 0.815 17 A HN 0.267 nan 8.150 nan 0.000 0.443 18 L N -1.200 120.066 121.223 0.072 0.000 2.109 18 L HA -0.054 4.286 4.340 0.001 0.000 0.207 18 L C 2.231 179.167 176.870 0.110 0.000 1.086 18 L CA 1.607 56.483 54.840 0.061 0.000 0.760 18 L CB -0.537 41.546 42.059 0.041 0.000 0.910 18 L HN 0.682 nan 8.230 nan 0.000 0.437 19 W N 0.407 121.680 121.300 -0.045 0.000 2.335 19 W HA -0.303 4.358 4.660 0.001 0.000 0.311 19 W C 2.188 178.731 176.519 0.041 0.000 1.213 19 W CA 1.795 59.133 57.345 -0.013 0.000 1.274 19 W CB -0.159 29.297 29.460 -0.007 0.000 1.148 19 W HN 0.362 nan 8.180 nan 0.000 0.498 20 A N 0.437 123.282 122.820 0.041 0.000 1.892 20 A HA -0.241 4.080 4.320 0.001 0.000 0.218 20 A C 2.037 179.582 177.584 -0.065 0.000 1.188 20 A CA 2.706 54.720 52.037 -0.038 0.000 0.631 20 A CB -1.219 17.816 19.000 0.057 0.000 0.822 20 A HN 0.180 nan 8.150 nan 0.000 0.447 21 V N -0.216 119.696 119.914 -0.004 0.000 2.323 21 V HA -0.185 3.935 4.120 0.001 0.000 0.244 21 V C 2.515 178.655 176.094 0.076 0.000 1.041 21 V CA 1.776 64.107 62.300 0.053 0.000 1.025 21 V CB -0.701 31.166 31.823 0.073 0.000 0.656 21 V HN 0.545 nan 8.190 nan 0.000 0.451 22 L N 0.732 121.904 121.223 -0.084 0.000 2.156 22 L HA -0.090 4.251 4.340 0.001 0.000 0.208 22 L C 2.581 179.278 176.870 -0.288 0.000 1.095 22 L CA 1.658 56.366 54.840 -0.221 0.000 0.770 22 L CB -0.510 41.362 42.059 -0.312 0.000 0.914 22 L HN 0.547 nan 8.230 nan 0.000 0.439 23 S N -1.279 114.136 115.700 -0.475 0.000 2.458 23 S HA -0.067 4.404 4.470 0.001 0.000 0.223 23 S C 1.712 176.349 174.600 0.061 0.000 1.019 23 S CA 0.604 58.426 58.200 -0.631 0.000 0.937 23 S CB 0.389 62.482 63.200 -1.846 0.000 0.788 23 S HN 0.430 nan 8.310 nan 0.000 0.511 24 K N -0.259 120.207 120.400 0.110 0.000 3.003 24 K HA 0.132 4.453 4.320 0.001 0.000 0.213 24 K C 0.274 176.756 176.600 -0.196 0.000 1.785 24 K CA 0.634 56.917 56.287 -0.006 0.000 1.275 24 K CB -0.139 32.348 32.500 -0.022 0.000 2.112 24 K HN 0.070 nan 8.250 nan 0.000 0.542 25 D N 1.609 121.973 120.400 -0.061 0.000 2.312 25 D HA -0.076 4.565 4.640 0.001 0.000 0.211 25 D C 1.645 177.893 176.300 -0.088 0.000 0.964 25 D CA 0.647 54.599 54.000 -0.080 0.000 0.877 25 D CB -0.234 40.573 40.800 0.011 0.000 0.924 25 D HN 0.373 nan 8.370 nan 0.000 0.515 26 F N 0.531 120.477 119.950 -0.007 0.000 2.236 26 F HA -0.152 4.375 4.527 0.001 0.000 0.302 26 F C 1.927 177.724 175.800 -0.005 0.000 1.073 26 F CA 0.670 58.687 58.000 0.028 0.000 1.336 26 F CB -0.946 38.091 39.000 0.061 0.000 1.040 26 F HN -0.094 nan 8.300 nan 0.000 0.507 27 I N 0.630 120.735 120.570 -0.775 0.000 2.226 27 I HA -0.257 3.913 4.170 0.001 0.000 0.245 27 I C 2.353 178.315 176.117 -0.260 0.000 1.100 27 I CA 1.923 62.885 61.300 -0.563 0.000 1.374 27 I CB -0.861 36.727 38.000 -0.687 0.000 1.057 27 I HN 0.260 nan 8.210 nan 0.000 0.413 28 T N -0.157 114.276 114.554 -0.200 0.000 2.894 28 T HA -0.025 4.326 4.350 0.001 0.000 0.258 28 T C 1.933 176.611 174.700 -0.036 0.000 1.043 28 T CA 0.851 62.892 62.100 -0.099 0.000 1.141 28 T CB 0.012 68.837 68.868 -0.072 0.000 0.873 28 T HN 0.073 nan 8.240 nan 0.000 0.449 29 V N 1.235 121.146 119.914 -0.005 0.000 2.591 29 V HA -0.056 4.064 4.120 0.001 0.000 0.249 29 V C 2.583 178.669 176.094 -0.012 0.000 1.053 29 V CA 0.834 63.138 62.300 0.006 0.000 1.068 29 V CB -0.405 31.449 31.823 0.051 0.000 0.689 29 V HN 0.278 nan 8.190 nan 0.000 0.462 30 V N 0.671 120.638 119.914 0.088 0.000 2.287 30 V HA -0.153 3.968 4.120 0.001 0.000 0.248 30 V C 0.002 176.136 176.094 0.068 0.000 1.053 30 V CA 2.489 64.866 62.300 0.128 0.000 1.027 30 V CB -1.637 30.324 31.823 0.230 0.000 0.646 30 V HN 0.522 nan 8.190 nan 0.000 0.447 31 P HA -0.099 nan 4.420 nan 0.000 0.222 31 P C 1.418 178.736 177.300 0.030 0.000 1.147 31 P CA 1.084 64.211 63.100 0.045 0.000 0.790 31 P CB -0.033 31.683 31.700 0.026 0.000 0.780 32 K N -0.879 119.515 120.400 -0.011 0.000 2.186 32 K HA 0.073 4.394 4.320 0.001 0.000 0.202 32 K C 1.845 178.393 176.600 -0.086 0.000 1.052 32 K CA 0.802 57.077 56.287 -0.020 0.000 0.965 32 K CB -0.818 31.686 32.500 0.007 0.000 0.746 32 K HN 0.127 nan 8.250 nan 0.000 0.457 33 V N 1.121 120.922 119.914 -0.188 0.000 2.649 33 V HA -0.030 4.090 4.120 0.001 0.000 0.248 33 V C 1.449 177.589 176.094 0.078 0.000 1.054 33 V CA 1.050 63.262 62.300 -0.146 0.000 1.073 33 V CB -0.129 31.594 31.823 -0.167 0.000 0.699 33 V HN 0.151 nan 8.190 nan 0.000 0.463 34 L N 1.439 122.726 121.223 0.108 0.000 2.839 34 L HA 0.275 4.616 4.340 0.001 0.000 0.259 34 L C -1.655 175.294 176.870 0.132 0.000 1.369 34 L CA -0.805 54.133 54.840 0.163 0.000 0.845 34 L CB 0.966 43.053 42.059 0.047 0.000 1.181 34 L HN 0.177 nan 8.230 nan 0.000 0.529 35 P HA -0.157 nan 4.420 nan 0.000 0.230 35 P C 1.103 178.502 177.300 0.165 0.000 1.158 35 P CA 1.191 64.378 63.100 0.145 0.000 0.769 35 P CB -0.101 31.675 31.700 0.126 0.000 0.807 36 H N -1.341 117.749 119.070 0.034 0.000 2.551 36 H HA 0.215 4.772 4.556 0.001 0.000 0.266 36 H C 1.473 176.813 175.328 0.021 0.000 0.977 36 H CA 0.309 56.371 56.048 0.024 0.000 1.163 36 H CB -0.633 29.137 29.762 0.013 0.000 1.381 36 H HN 0.204 nan 8.280 nan 0.000 0.581 37 I N 0.094 120.440 120.570 -0.374 0.000 3.739 37 I HA 0.066 4.237 4.170 0.001 0.000 0.272 37 I C 0.033 176.170 176.117 0.033 0.000 1.167 37 I CA 0.059 61.174 61.300 -0.309 0.000 1.386 37 I CB 0.962 38.650 38.000 -0.521 0.000 1.490 37 I HN -0.105 nan 8.210 nan 0.000 0.452 38 V N 2.896 122.864 119.914 0.090 0.000 2.350 38 V HA 0.157 4.277 4.120 0.001 0.000 0.276 38 V C 1.027 177.199 176.094 0.130 0.000 1.028 38 V CA -0.302 62.145 62.300 0.245 0.000 0.860 38 V CB 1.264 33.244 31.823 0.261 0.000 0.990 38 V HN 0.221 nan 8.190 nan 0.000 0.453 39 K N 3.159 123.626 120.400 0.112 0.000 2.031 39 K HA -0.044 4.277 4.320 0.001 0.000 0.205 39 K C 0.484 177.091 176.600 0.011 0.000 1.049 39 K CA 1.653 57.970 56.287 0.050 0.000 0.939 39 K CB 0.327 32.848 32.500 0.035 0.000 0.717 39 K HN 0.953 nan 8.250 nan 0.000 0.438 40 D N -1.789 118.599 120.400 -0.020 0.000 2.671 40 D HA 0.162 4.803 4.640 0.001 0.000 0.273 40 D C -1.434 174.774 176.300 -0.153 0.000 1.264 40 D CA -0.700 53.257 54.000 -0.072 0.000 0.788 40 D CB 1.536 42.289 40.800 -0.078 0.000 1.324 40 D HN -0.132 nan 8.370 nan 0.000 0.424 41 V N 0.445 120.221 119.914 -0.230 0.000 2.638 41 V HA 0.492 4.613 4.120 0.001 0.000 0.306 41 V C -0.610 175.286 176.094 -0.330 0.000 1.052 41 V CA -0.641 61.394 62.300 -0.442 0.000 0.885 41 V CB 1.633 33.123 31.823 -0.555 0.000 0.999 41 V HN 0.516 nan 8.190 nan 0.000 0.424 42 Q N 3.288 122.896 119.800 -0.319 0.000 2.356 42 Q HA 0.560 4.900 4.340 0.001 0.000 0.270 42 Q C -1.180 174.704 176.000 -0.192 0.000 1.058 42 Q CA -0.759 54.916 55.803 -0.215 0.000 0.802 42 Q CB 3.422 32.063 28.738 -0.161 0.000 1.303 42 Q HN 0.695 nan 8.270 nan 0.000 0.444 43 L N 3.972 125.102 121.223 -0.157 0.000 2.281 43 L HA 0.171 4.512 4.340 0.001 0.000 0.285 43 L C 0.281 177.104 176.870 -0.079 0.000 1.074 43 L CA -0.192 54.582 54.840 -0.110 0.000 0.817 43 L CB 0.369 42.361 42.059 -0.112 0.000 1.168 43 L HN 0.708 nan 8.230 nan 0.000 0.434 44 I N 2.566 123.104 120.570 -0.054 0.000 2.927 44 I HA 0.255 4.426 4.170 0.001 0.000 0.268 44 I C 0.453 176.553 176.117 -0.027 0.000 1.153 44 I CA 0.711 61.985 61.300 -0.042 0.000 1.459 44 I CB -0.461 37.521 38.000 -0.031 0.000 1.149 44 I HN 0.534 nan 8.210 nan 0.000 0.443 45 E N 0.300 120.491 120.200 -0.014 0.000 2.366 45 E HA 0.565 4.916 4.350 0.001 0.000 0.278 45 E C -0.175 176.423 176.600 -0.002 0.000 0.923 45 E CA -0.106 56.290 56.400 -0.006 0.000 0.761 45 E CB 2.628 32.332 29.700 0.006 0.000 1.231 45 E HN 0.204 nan 8.360 nan 0.000 0.443 46 G N 2.222 111.018 108.800 -0.007 0.000 2.685 46 G HA2 -0.168 3.792 3.960 0.001 0.000 0.387 46 G HA3 -0.168 3.792 3.960 0.001 0.000 0.387 46 G C -0.322 174.564 174.900 -0.022 0.000 1.324 46 G CA 0.036 45.131 45.100 -0.007 0.000 0.878 46 G HN 0.646 nan 8.290 nan 0.000 0.527 47 D N -0.817 119.564 120.400 -0.032 0.000 2.440 47 D HA 0.450 5.090 4.640 0.001 0.000 0.216 47 D C 1.622 177.880 176.300 -0.070 0.000 1.150 47 D CA 1.119 55.088 54.000 -0.050 0.000 0.832 47 D CB 0.084 40.851 40.800 -0.055 0.000 0.992 47 D HN 2.262 nan 8.370 nan 0.000 0.502 48 G N -0.871 107.898 108.800 -0.052 0.000 2.232 48 G HA2 -0.154 3.807 3.960 0.001 0.000 0.226 48 G HA3 -0.154 3.807 3.960 0.001 0.000 0.226 48 G C 0.698 175.547 174.900 -0.085 0.000 0.996 48 G CA 0.050 45.124 45.100 -0.043 0.000 0.626 48 G HN 0.796 nan 8.290 nan 0.000 0.509 49 G N -0.515 108.174 108.800 -0.185 0.000 2.782 49 G HA2 0.611 4.571 3.960 0.001 0.000 0.201 49 G HA3 0.611 4.571 3.960 0.001 0.000 0.201 49 G C 0.356 175.242 174.900 -0.025 0.000 1.374 49 G CA 0.136 45.039 45.100 -0.329 0.000 1.039 49 G HN 0.931 nan 8.290 nan 0.000 0.576 50 V N 0.768 120.692 119.914 0.017 0.000 2.694 50 V HA 0.381 4.501 4.120 0.001 0.000 0.306 50 V C 1.649 177.783 176.094 0.068 0.000 1.054 50 V CA 1.954 64.318 62.300 0.107 0.000 1.161 50 V CB 0.407 32.296 31.823 0.111 0.000 0.916 50 V HN 1.855 nan 8.190 nan 0.000 0.490 51 G N 3.457 112.310 108.800 0.088 0.000 2.194 51 G HA2 -0.235 3.725 3.960 0.001 0.000 0.236 51 G HA3 -0.235 3.725 3.960 0.001 0.000 0.236 51 G C 0.345 175.285 174.900 0.066 0.000 0.987 51 G CA 0.069 45.210 45.100 0.068 0.000 0.635 51 G HN 0.775 nan 8.290 nan 0.000 0.520 52 T N 2.678 117.279 114.554 0.078 0.000 2.902 52 T HA 0.466 4.816 4.350 0.001 0.000 0.301 52 T C 0.531 175.286 174.700 0.092 0.000 1.012 52 T CA 0.333 62.477 62.100 0.074 0.000 1.151 52 T CB 1.026 69.948 68.868 0.091 0.000 0.946 52 T HN 0.230 nan 8.240 nan 0.000 0.542 53 I N 4.529 125.138 120.570 0.065 0.000 2.354 53 I HA 0.419 4.589 4.170 0.001 0.000 0.292 53 I C 0.008 176.156 176.117 0.051 0.000 0.989 53 I CA -0.682 60.660 61.300 0.069 0.000 1.188 53 I CB 1.010 39.040 38.000 0.049 0.000 1.342 53 I HN 0.486 nan 8.210 nan 0.000 0.457 54 L N 6.738 128.011 121.223 0.083 0.000 2.362 54 L HA 0.627 4.968 4.340 0.001 0.000 0.271 54 L C -0.471 176.419 176.870 0.032 0.000 1.002 54 L CA -0.622 54.231 54.840 0.021 0.000 0.818 54 L CB 2.731 44.846 42.059 0.093 0.000 1.298 54 L HN 0.368 nan 8.230 nan 0.000 0.420 55 I N 1.764 122.281 120.570 -0.089 0.000 2.433 55 I HA 0.362 4.532 4.170 0.001 0.000 0.292 55 I C -1.063 174.922 176.117 -0.220 0.000 1.001 55 I CA -0.267 61.013 61.300 -0.033 0.000 1.119 55 I CB 1.898 39.864 38.000 -0.056 0.000 1.289 55 I HN 0.350 nan 8.210 nan 0.000 0.438 56 F N 5.264 125.122 119.950 -0.153 0.000 2.385 56 F HA 0.368 4.896 4.527 0.001 0.000 0.360 56 F C 0.531 176.006 175.800 -0.542 0.000 1.122 56 F CA -0.567 57.249 58.000 -0.306 0.000 1.090 56 F CB 0.704 39.493 39.000 -0.351 0.000 1.150 56 F HN 0.384 nan 8.300 nan 0.000 0.472 57 N N 3.753 122.291 118.700 -0.270 0.000 2.438 57 N HA 0.332 5.073 4.740 0.001 0.000 0.282 57 N C -0.810 174.554 175.510 -0.243 0.000 1.037 57 N CA -0.270 52.613 53.050 -0.278 0.000 0.942 57 N CB 1.315 39.726 38.487 -0.126 0.000 1.136 57 N HN 0.229 nan 8.380 nan 0.000 0.481 58 F N 0.865 120.857 119.950 0.070 0.000 2.411 58 F HA 0.439 4.966 4.527 0.001 0.000 0.324 58 F C 1.214 177.018 175.800 0.008 0.000 1.086 58 F CA -0.832 57.178 58.000 0.016 0.000 1.028 58 F CB 0.428 39.415 39.000 -0.023 0.000 1.284 58 F HN 0.066 nan 8.300 nan 0.000 0.501 59 L N 2.333 123.681 121.223 0.208 0.000 2.483 59 L HA 0.065 4.406 4.340 0.001 0.000 0.275 59 L C -1.317 175.613 176.870 0.099 0.000 1.220 59 L CA -1.312 53.594 54.840 0.109 0.000 0.833 59 L CB 0.176 42.277 42.059 0.070 0.000 1.102 59 L HN 0.385 nan 8.230 nan 0.000 0.490 60 P HA -0.201 nan 4.420 nan 0.000 0.218 60 P C 0.895 178.224 177.300 0.049 0.000 1.146 60 P CA 1.075 64.209 63.100 0.056 0.000 0.813 60 P CB 0.058 31.782 31.700 0.039 0.000 0.778 61 E N -0.898 119.327 120.200 0.041 0.000 2.409 61 E HA -0.037 4.314 4.350 0.001 0.000 0.198 61 E C 0.505 177.115 176.600 0.016 0.000 1.024 61 E CA 0.564 56.980 56.400 0.026 0.000 0.861 61 E CB -0.636 29.077 29.700 0.023 0.000 0.788 61 E HN 0.144 nan 8.360 nan 0.000 0.521 62 V N 1.172 121.104 119.914 0.030 0.000 2.435 62 V HA 0.374 4.494 4.120 0.001 0.000 0.290 62 V C -0.141 175.978 176.094 0.041 0.000 1.030 62 V CA -0.710 61.590 62.300 0.001 0.000 0.881 62 V CB 1.634 33.439 31.823 -0.029 0.000 0.983 62 V HN 0.061 nan 8.190 nan 0.000 0.445 63 S N 5.116 120.816 115.700 0.000 0.000 2.571 63 S HA 0.705 5.176 4.470 0.001 0.000 0.284 63 S C -2.618 171.970 174.600 -0.020 0.000 1.128 63 S CA -1.128 57.084 58.200 0.019 0.000 0.970 63 S CB 1.684 64.894 63.200 0.017 0.000 1.039 63 S HN 0.678 nan 8.310 nan 0.000 0.485 64 P HA 0.120 nan 4.420 nan 0.000 0.266 64 P C 0.455 177.842 177.300 0.145 0.000 1.193 64 P CA -0.096 63.011 63.100 0.011 0.000 0.770 64 P CB 0.493 32.141 31.700 -0.087 0.000 0.836 65 S N 0.677 116.486 115.700 0.181 0.000 2.575 65 S HA 0.114 4.584 4.470 0.001 0.000 0.215 65 S C 0.310 175.061 174.600 0.251 0.000 0.966 65 S CA -0.143 58.230 58.200 0.288 0.000 0.911 65 S CB -0.828 62.497 63.200 0.207 0.000 0.780 65 S HN 0.615 nan 8.310 nan 0.000 0.514 66 Y N -0.195 120.089 120.300 -0.026 0.000 2.670 66 Y HA 0.694 5.245 4.550 0.001 0.000 0.334 66 Y C -1.487 174.286 175.900 -0.212 0.000 1.185 66 Y CA -1.376 56.488 58.100 -0.394 0.000 1.053 66 Y CB 0.682 39.002 38.460 -0.233 0.000 1.298 66 Y HN 0.238 nan 8.280 nan 0.000 0.459 67 Q N 1.768 121.402 119.800 -0.278 0.000 2.340 67 Q HA 0.533 4.874 4.340 0.001 0.000 0.276 67 Q C -1.838 174.243 176.000 0.135 0.000 1.048 67 Q CA -1.189 54.504 55.803 -0.184 0.000 0.832 67 Q CB 3.060 31.696 28.738 -0.170 0.000 1.373 67 Q HN 0.875 nan 8.270 nan 0.000 0.409 68 R N 1.251 121.844 120.500 0.154 0.000 2.474 68 R HA 0.426 4.766 4.340 0.001 0.000 0.295 68 R C -0.982 175.409 176.300 0.152 0.000 0.980 68 R CA -0.134 56.087 56.100 0.202 0.000 0.934 68 R CB 1.350 31.774 30.300 0.207 0.000 1.101 68 R HN 0.819 nan 8.270 nan 0.000 0.469 69 E N 1.790 122.104 120.200 0.190 0.000 2.369 69 E HA 0.193 4.543 4.350 0.001 0.000 0.270 69 E C -1.457 175.239 176.600 0.159 0.000 0.909 69 E CA -0.862 55.641 56.400 0.173 0.000 0.775 69 E CB 2.701 32.541 29.700 0.234 0.000 1.270 69 E HN 0.502 nan 8.360 nan 0.000 0.445 70 E N 1.948 122.230 120.200 0.136 0.000 2.210 70 E HA 0.326 4.676 4.350 0.001 0.000 0.266 70 E C -0.917 175.771 176.600 0.147 0.000 0.883 70 E CA -0.634 55.845 56.400 0.131 0.000 0.761 70 E CB 1.224 30.990 29.700 0.110 0.000 1.156 70 E HN 0.406 nan 8.360 nan 0.000 0.412 71 I N 4.382 125.054 120.570 0.169 0.000 2.505 71 I HA 0.008 4.179 4.170 0.001 0.000 0.287 71 I C 1.290 177.513 176.117 0.176 0.000 1.104 71 I CA 0.336 61.755 61.300 0.198 0.000 1.387 71 I CB 0.744 38.904 38.000 0.265 0.000 1.404 71 I HN 0.682 nan 8.210 nan 0.000 0.528 72 T N 1.076 115.730 114.554 0.165 0.000 2.990 72 T HA 0.282 4.633 4.350 0.001 0.000 0.250 72 T C 0.441 175.238 174.700 0.161 0.000 1.041 72 T CA -0.113 62.075 62.100 0.145 0.000 1.010 72 T CB 0.247 69.188 68.868 0.123 0.000 1.003 72 T HN 0.541 nan 8.240 nan 0.000 0.499 73 E N -0.104 120.215 120.200 0.198 0.000 2.331 73 E HA 0.638 4.988 4.350 0.001 0.000 0.275 73 E C -2.162 174.631 176.600 0.321 0.000 0.895 73 E CA -0.774 55.757 56.400 0.218 0.000 0.753 73 E CB 2.700 32.496 29.700 0.160 0.000 1.216 73 E HN 0.280 nan 8.360 nan 0.000 0.434 74 F N 2.565 122.618 119.950 0.173 0.000 3.287 74 F HA 0.225 4.752 4.527 0.001 0.000 0.379 74 F C -1.618 174.318 175.800 0.227 0.000 1.268 74 F CA -0.555 57.590 58.000 0.242 0.000 1.220 74 F CB 1.098 40.214 39.000 0.193 0.000 1.687 74 F HN 0.314 nan 8.300 nan 0.000 0.648 75 D N 4.435 125.027 120.400 0.321 0.000 2.454 75 D HA 0.149 4.789 4.640 0.001 0.000 0.247 75 D C 0.630 176.907 176.300 -0.040 0.000 1.129 75 D CA -0.078 54.021 54.000 0.164 0.000 0.877 75 D CB 1.588 42.417 40.800 0.048 0.000 1.082 75 D HN 0.699 nan 8.370 nan 0.000 0.537 76 E N 1.010 121.251 120.200 0.069 0.000 2.338 76 E HA -0.072 4.279 4.350 0.001 0.000 0.197 76 E C 1.286 177.498 176.600 -0.646 0.000 1.007 76 E CA 0.673 56.932 56.400 -0.234 0.000 0.849 76 E CB 0.474 30.275 29.700 0.168 0.000 0.774 76 E HN 0.257 nan 8.360 nan 0.000 0.506 77 S N -0.547 114.921 115.700 -0.387 0.000 2.377 77 S HA -0.095 4.375 4.470 0.001 0.000 0.223 77 S C 1.832 176.162 174.600 -0.451 0.000 1.030 77 S CA 1.127 59.107 58.200 -0.367 0.000 0.970 77 S CB 0.089 63.190 63.200 -0.164 0.000 0.830 77 S HN 0.381 nan 8.310 nan 0.000 0.473 78 S N -0.290 115.189 115.700 -0.368 0.000 2.556 78 S HA 0.184 4.655 4.470 0.001 0.000 0.216 78 S C -0.102 174.329 174.600 -0.282 0.000 0.970 78 S CA -0.222 57.832 58.200 -0.243 0.000 0.912 78 S CB -0.492 62.642 63.200 -0.110 0.000 0.790 78 S HN 0.556 nan 8.310 nan 0.000 0.504 79 H N 0.888 119.646 119.070 -0.521 0.000 2.672 79 H HA -0.114 4.443 4.556 0.001 0.000 0.325 79 H C -0.424 174.695 175.328 -0.348 0.000 1.158 79 H CA 0.948 56.428 56.048 -0.948 0.000 1.134 79 H CB -1.820 27.479 29.762 -0.771 0.000 1.553 79 H HN 0.612 nan 8.280 nan 0.000 0.419 80 E N 0.715 120.863 120.200 -0.087 0.000 2.187 80 E HA 0.620 4.970 4.350 0.001 0.000 0.268 80 E C -0.479 176.309 176.600 0.314 0.000 0.896 80 E CA -1.001 55.504 56.400 0.175 0.000 0.766 80 E CB 2.243 31.998 29.700 0.092 0.000 1.142 80 E HN 0.331 nan 8.360 nan 0.000 0.408 81 I N 1.785 122.554 120.570 0.332 0.000 2.582 81 I HA 0.625 4.796 4.170 0.001 0.000 0.292 81 I C -0.823 175.439 176.117 0.242 0.000 1.066 81 I CA -0.391 61.020 61.300 0.184 0.000 1.053 81 I CB 1.604 39.560 38.000 -0.073 0.000 1.241 81 I HN 0.554 nan 8.210 nan 0.000 0.421 82 G N 7.926 116.838 108.800 0.186 0.000 2.513 82 G HA2 0.662 4.622 3.960 0.001 0.000 0.317 82 G HA3 0.662 4.622 3.960 0.001 0.000 0.317 82 G C -1.641 173.346 174.900 0.145 0.000 1.277 82 G CA -0.454 44.735 45.100 0.149 0.000 0.955 82 G HN 0.375 nan 8.290 nan 0.000 0.484 83 L N 1.630 122.924 121.223 0.118 0.000 2.409 83 L HA 0.483 4.824 4.340 0.001 0.000 0.272 83 L C -0.201 176.703 176.870 0.057 0.000 0.980 83 L CA -0.698 54.208 54.840 0.110 0.000 0.826 83 L CB 1.655 43.788 42.059 0.123 0.000 1.268 83 L HN 0.658 nan 8.230 nan 0.000 0.407 84 Q N 1.955 121.788 119.800 0.055 0.000 2.293 84 Q HA 0.523 4.863 4.340 0.001 0.000 0.261 84 Q C -1.168 174.860 176.000 0.047 0.000 0.960 84 Q CA -0.595 55.209 55.803 0.001 0.000 0.882 84 Q CB 2.423 31.161 28.738 0.000 0.000 1.275 84 Q HN 0.457 nan 8.270 nan 0.000 0.445 85 V N 6.924 126.875 119.914 0.063 0.000 2.439 85 V HA 0.043 4.163 4.120 0.001 0.000 0.271 85 V C 1.013 177.137 176.094 0.049 0.000 1.040 85 V CA 0.367 62.700 62.300 0.056 0.000 1.002 85 V CB 0.382 32.235 31.823 0.050 0.000 1.000 85 V HN 0.818 nan 8.190 nan 0.000 0.477 86 I N 1.227 121.832 120.570 0.060 0.000 4.181 86 I HA 0.545 4.716 4.170 0.001 0.000 0.331 86 I C 0.552 176.711 176.117 0.071 0.000 1.312 86 I CA 0.284 61.628 61.300 0.075 0.000 1.146 86 I CB 0.552 38.605 38.000 0.089 0.000 1.074 86 I HN 0.627 nan 8.210 nan 0.000 0.402 87 E N 0.996 121.226 120.200 0.050 0.000 2.378 87 E HA 0.461 4.811 4.350 0.001 0.000 0.283 87 E C -0.019 176.524 176.600 -0.094 0.000 0.979 87 E CA -0.037 56.387 56.400 0.040 0.000 0.795 87 E CB 1.774 31.556 29.700 0.137 0.000 1.221 87 E HN 0.368 nan 8.360 nan 0.000 0.428 88 G N 2.075 110.761 108.800 -0.191 0.000 2.601 88 G HA2 -0.024 3.936 3.960 0.001 0.000 0.252 88 G HA3 -0.024 3.936 3.960 0.001 0.000 0.252 88 G C 0.794 175.505 174.900 -0.315 0.000 1.294 88 G CA 0.296 45.123 45.100 -0.455 0.000 0.912 88 G HN 1.688 nan 8.290 nan 0.000 0.574 89 G N -1.360 107.231 108.800 -0.349 0.000 2.661 89 G HA2 -0.218 3.742 3.960 0.001 0.000 0.327 89 G HA3 -0.218 3.742 3.960 0.001 0.000 0.327 89 G C 1.017 175.775 174.900 -0.236 0.000 1.320 89 G CA 1.982 46.897 45.100 -0.307 0.000 0.997 89 G HN 1.799 nan 8.290 nan 0.000 0.543 90 Y N -0.486 119.673 120.300 -0.235 0.000 2.315 90 Y HA 0.057 4.607 4.550 0.001 0.000 0.288 90 Y C 2.851 178.660 175.900 -0.152 0.000 1.154 90 Y CA 1.330 59.272 58.100 -0.264 0.000 1.229 90 Y CB -0.738 37.411 38.460 -0.519 0.000 0.980 90 Y HN 0.240 nan 8.280 nan 0.000 0.540 91 L N -1.180 120.054 121.223 0.019 0.000 2.610 91 L HA -0.010 4.330 4.340 0.001 0.000 0.232 91 L C 1.357 178.235 176.870 0.014 0.000 1.149 91 L CA 1.113 55.974 54.840 0.035 0.000 0.872 91 L CB -0.358 41.719 42.059 0.029 0.000 0.992 91 L HN -0.052 nan 8.230 nan 0.000 0.447 92 S N -1.671 114.019 115.700 -0.017 0.000 2.650 92 S HA 0.210 4.680 4.470 0.001 0.000 0.240 92 S C 1.006 175.609 174.600 0.005 0.000 1.007 92 S CA -0.252 57.940 58.200 -0.014 0.000 0.984 92 S CB 0.272 63.438 63.200 -0.057 0.000 0.910 92 S HN 0.430 nan 8.310 nan 0.000 0.509 93 Q N 0.136 119.954 119.800 0.029 0.000 2.135 93 Q HA 0.353 4.693 4.340 0.001 0.000 0.222 93 Q C 1.035 177.065 176.000 0.050 0.000 0.808 93 Q CA 0.089 55.913 55.803 0.034 0.000 1.049 93 Q CB 1.190 29.957 28.738 0.047 0.000 1.168 93 Q HN 0.507 nan 8.270 nan 0.000 0.483 94 G N 0.196 109.040 108.800 0.073 0.000 2.231 94 G HA2 -0.180 3.781 3.960 0.001 0.000 0.206 94 G HA3 -0.180 3.781 3.960 0.001 0.000 0.206 94 G C -0.029 174.992 174.900 0.203 0.000 0.996 94 G CA -0.612 44.555 45.100 0.111 0.000 0.645 94 G HN 0.191 nan 8.290 nan 0.000 0.498 95 L N 2.251 123.581 121.223 0.178 0.000 2.380 95 L HA 0.440 4.781 4.340 0.001 0.000 0.273 95 L C 1.952 178.908 176.870 0.144 0.000 1.138 95 L CA 1.143 56.079 54.840 0.161 0.000 0.832 95 L CB 1.227 43.355 42.059 0.114 0.000 1.124 95 L HN 0.440 nan 8.230 nan 0.000 0.454 96 S N 2.655 118.447 115.700 0.153 0.000 2.503 96 S HA 0.018 4.488 4.470 0.001 0.000 0.217 96 S C 0.038 174.777 174.600 0.231 0.000 0.999 96 S CA 0.007 58.301 58.200 0.157 0.000 0.914 96 S CB 0.107 63.384 63.200 0.128 0.000 0.782 96 S HN 0.571 nan 8.310 nan 0.000 0.520 97 Y N -0.019 120.334 120.300 0.088 0.000 2.482 97 Y HA 0.601 5.152 4.550 0.001 0.000 0.334 97 Y C -2.054 173.961 175.900 0.192 0.000 1.091 97 Y CA -1.636 56.523 58.100 0.099 0.000 1.027 97 Y CB 1.404 39.883 38.460 0.031 0.000 1.306 97 Y HN 0.162 nan 8.280 nan 0.000 0.446 98 Y N 5.993 125.982 120.300 -0.518 0.000 2.358 98 Y HA 0.500 5.051 4.550 0.001 0.000 0.324 98 Y C -1.656 173.957 175.900 -0.479 0.000 1.123 98 Y CA -0.819 57.059 58.100 -0.371 0.000 1.067 98 Y CB 1.270 39.678 38.460 -0.086 0.000 1.230 98 Y HN 0.677 nan 8.280 nan 0.000 0.429 99 K N 3.782 123.689 120.400 -0.823 0.000 2.498 99 K HA 0.705 5.025 4.320 0.001 0.000 0.254 99 K C -1.769 174.550 176.600 -0.468 0.000 0.933 99 K CA -0.582 55.416 56.287 -0.483 0.000 0.806 99 K CB 2.120 34.387 32.500 -0.388 0.000 1.301 99 K HN 0.633 nan 8.250 nan 0.000 0.432 100 T N 2.023 116.407 114.554 -0.282 0.000 2.848 100 T HA 0.345 4.696 4.350 0.001 0.000 0.285 100 T C -1.046 173.461 174.700 -0.321 0.000 0.995 100 T CA -0.519 61.362 62.100 -0.365 0.000 0.970 100 T CB 1.667 70.301 68.868 -0.389 0.000 0.976 100 T HN 0.482 nan 8.240 nan 0.000 0.441 101 T N 3.464 117.821 114.554 -0.329 0.000 2.779 101 T HA 0.581 4.931 4.350 0.001 0.000 0.280 101 T C -0.721 173.816 174.700 -0.272 0.000 0.987 101 T CA -0.427 61.576 62.100 -0.162 0.000 0.966 101 T CB 0.218 69.060 68.868 -0.044 0.000 0.933 101 T HN 0.337 nan 8.240 nan 0.000 0.442 102 F N 2.644 122.627 119.950 0.055 0.000 2.420 102 F HA 0.534 5.061 4.527 0.001 0.000 0.342 102 F C 0.661 176.520 175.800 0.097 0.000 1.113 102 F CA -0.877 57.167 58.000 0.074 0.000 1.059 102 F CB 1.321 40.370 39.000 0.081 0.000 1.128 102 F HN 0.191 nan 8.300 nan 0.000 0.475 103 K N 5.323 125.865 120.400 0.237 0.000 2.463 103 K HA 0.558 4.878 4.320 0.001 0.000 0.255 103 K C -1.700 174.991 176.600 0.150 0.000 0.942 103 K CA -0.453 55.932 56.287 0.163 0.000 0.814 103 K CB 1.170 33.720 32.500 0.084 0.000 1.122 103 K HN 0.710 nan 8.250 nan 0.000 0.425 104 L N 2.563 123.871 121.223 0.140 0.000 2.309 104 L HA 0.457 4.798 4.340 0.001 0.000 0.282 104 L C -0.377 176.512 176.870 0.031 0.000 1.036 104 L CA -0.771 54.120 54.840 0.086 0.000 0.806 104 L CB 1.881 43.981 42.059 0.069 0.000 1.220 104 L HN 0.604 nan 8.230 nan 0.000 0.429 105 S N 1.115 116.823 115.700 0.013 0.000 2.571 105 S HA 0.219 4.689 4.470 0.001 0.000 0.284 105 S C -0.742 173.848 174.600 -0.016 0.000 1.128 105 S CA -0.760 57.440 58.200 0.000 0.000 0.970 105 S CB 2.110 65.316 63.200 0.011 0.000 1.039 105 S HN 0.585 nan 8.310 nan 0.000 0.485 106 E N 2.386 122.569 120.200 -0.028 0.000 2.366 106 E HA 0.122 4.473 4.350 0.001 0.000 0.266 106 E C 0.541 177.134 176.600 -0.012 0.000 1.015 106 E CA -0.045 56.338 56.400 -0.027 0.000 0.906 106 E CB 0.300 29.982 29.700 -0.030 0.000 0.979 106 E HN 0.726 nan 8.360 nan 0.000 0.443 107 I N 0.564 121.129 120.570 -0.009 0.000 3.883 107 I HA 0.346 4.516 4.170 0.001 0.000 0.305 107 I C 0.347 176.461 176.117 -0.004 0.000 1.247 107 I CA -0.200 61.097 61.300 -0.004 0.000 1.350 107 I CB 0.346 38.346 38.000 -0.001 0.000 1.194 107 I HN 0.282 nan 8.210 nan 0.000 0.441 108 E N 1.070 121.267 120.200 -0.006 0.000 2.456 108 E HA 0.172 4.522 4.350 0.001 0.000 0.276 108 E C -0.005 176.591 176.600 -0.007 0.000 0.981 108 E CA -0.434 55.963 56.400 -0.005 0.000 0.814 108 E CB 1.766 31.464 29.700 -0.003 0.000 1.382 108 E HN 0.164 nan 8.360 nan 0.000 0.459 109 E N 0.900 121.097 120.200 -0.005 0.000 2.136 109 E HA -0.288 4.062 4.350 0.001 0.000 0.208 109 E C 0.346 176.942 176.600 -0.007 0.000 1.035 109 E CA 1.952 58.348 56.400 -0.006 0.000 0.838 109 E CB -0.233 29.466 29.700 -0.003 0.000 0.748 109 E HN 0.456 nan 8.360 nan 0.000 0.459 110 D N 0.116 120.513 120.400 -0.005 0.000 2.571 110 D HA 0.219 4.859 4.640 0.001 0.000 0.239 110 D C -0.308 175.990 176.300 -0.003 0.000 1.267 110 D CA -0.273 53.725 54.000 -0.004 0.000 0.823 110 D CB 0.218 41.016 40.800 -0.002 0.000 1.056 110 D HN -0.000 nan 8.370 nan 0.000 0.494 111 K N -0.069 120.328 120.400 -0.005 0.000 2.482 111 K HA 0.532 4.852 4.320 0.001 0.000 0.251 111 K C -1.121 175.476 176.600 -0.005 0.000 0.936 111 K CA -0.509 55.776 56.287 -0.003 0.000 0.791 111 K CB 2.450 34.949 32.500 -0.001 0.000 1.213 111 K HN -0.160 nan 8.250 nan 0.000 0.428 112 T N 2.390 116.943 114.554 -0.001 0.000 2.841 112 T HA 0.256 4.607 4.350 0.001 0.000 0.285 112 T C -1.007 173.700 174.700 0.012 0.000 0.991 112 T CA -0.687 61.413 62.100 -0.001 0.000 0.966 112 T CB 1.130 69.995 68.868 -0.005 0.000 0.962 112 T HN 0.310 nan 8.240 nan 0.000 0.438 113 L N 4.815 126.047 121.223 0.015 0.000 2.331 113 L HA 0.591 4.932 4.340 0.001 0.000 0.278 113 L C -0.798 176.101 176.870 0.048 0.000 1.106 113 L CA -0.101 54.755 54.840 0.027 0.000 0.824 113 L CB 0.671 42.742 42.059 0.020 0.000 1.142 113 L HN 0.450 nan 8.230 nan 0.000 0.443 114 V N 5.471 125.426 119.914 0.068 0.000 2.326 114 V HA 0.387 4.507 4.120 0.001 0.000 0.281 114 V C -0.126 176.032 176.094 0.106 0.000 1.015 114 V CA -0.714 61.655 62.300 0.115 0.000 0.823 114 V CB 0.992 32.904 31.823 0.148 0.000 1.009 114 V HN 0.818 nan 8.190 nan 0.000 0.436 115 N N 2.960 121.714 118.700 0.090 0.000 2.514 115 N HA 0.491 5.232 4.740 0.001 0.000 0.277 115 N C -0.717 174.818 175.510 0.042 0.000 1.126 115 N CA -0.212 52.869 53.050 0.052 0.000 0.978 115 N CB 1.769 40.272 38.487 0.027 0.000 1.106 115 N HN 0.449 nan 8.380 nan 0.000 0.461 116 V N 2.291 122.203 119.914 -0.003 0.000 2.378 116 V HA 0.298 4.419 4.120 0.001 0.000 0.288 116 V C -0.157 175.879 176.094 -0.097 0.000 1.016 116 V CA -0.718 61.521 62.300 -0.103 0.000 0.840 116 V CB 1.115 32.911 31.823 -0.045 0.000 0.994 116 V HN 0.580 nan 8.190 nan 0.000 0.431 117 K N 5.759 126.066 120.400 -0.154 0.000 2.339 117 K HA 0.652 4.973 4.320 0.001 0.000 0.264 117 K C -1.222 175.302 176.600 -0.126 0.000 0.986 117 K CA -0.528 55.706 56.287 -0.087 0.000 0.866 117 K CB 1.135 33.596 32.500 -0.065 0.000 1.103 117 K HN 0.630 nan 8.250 nan 0.000 0.441 118 I N 3.009 123.550 120.570 -0.049 0.000 2.339 118 I HA 0.184 4.355 4.170 0.001 0.000 0.290 118 I C -0.452 175.652 176.117 -0.022 0.000 0.994 118 I CA -0.559 60.644 61.300 -0.163 0.000 1.191 118 I CB 2.039 39.931 38.000 -0.179 0.000 1.343 118 I HN 0.512 nan 8.210 nan 0.000 0.458 119 S N 6.292 121.926 115.700 -0.109 0.000 2.451 119 S HA 0.693 5.163 4.470 0.001 0.000 0.301 119 S C -0.957 173.695 174.600 0.087 0.000 1.116 119 S CA -0.585 57.659 58.200 0.073 0.000 1.093 119 S CB 1.037 64.335 63.200 0.162 0.000 1.017 119 S HN 0.560 nan 8.310 nan 0.000 0.482 120 Y N -0.183 120.143 120.300 0.044 0.000 2.689 120 Y HA 0.840 5.390 4.550 0.001 0.000 0.333 120 Y C -1.605 174.343 175.900 0.081 0.000 1.208 120 Y CA -1.065 57.059 58.100 0.040 0.000 1.055 120 Y CB 1.314 39.700 38.460 -0.124 0.000 1.304 120 Y HN 0.463 nan 8.280 nan 0.000 0.455 121 D N -0.461 119.965 120.400 0.043 0.000 2.654 121 D HA 0.342 4.982 4.640 0.001 0.000 0.231 121 D C -1.881 174.390 176.300 -0.049 0.000 1.239 121 D CA -0.492 53.452 54.000 -0.093 0.000 0.790 121 D CB 1.961 42.750 40.800 -0.018 0.000 1.480 121 D HN 0.839 nan 8.370 nan 0.000 0.442 122 H N 0.079 119.234 119.070 0.142 0.000 2.533 122 H HA 0.370 4.927 4.556 0.001 0.000 0.343 122 H C -0.596 174.780 175.328 0.080 0.000 1.160 122 H CA -0.763 55.361 56.048 0.126 0.000 1.218 122 H CB 1.546 31.377 29.762 0.115 0.000 1.566 122 H HN 0.090 nan 8.280 nan 0.000 0.522 123 D N 0.766 121.293 120.400 0.211 0.000 2.347 123 D HA 0.000 4.641 4.640 0.001 0.000 0.235 123 D C 0.853 177.213 176.300 0.101 0.000 1.149 123 D CA -0.123 53.952 54.000 0.124 0.000 0.850 123 D CB 0.971 41.830 40.800 0.099 0.000 1.061 123 D HN 0.652 nan 8.370 nan 0.000 0.487 124 S N 2.624 118.370 115.700 0.077 0.000 2.447 124 S HA -0.141 4.329 4.470 0.001 0.000 0.233 124 S C 0.930 175.549 174.600 0.031 0.000 1.006 124 S CA 0.609 58.838 58.200 0.049 0.000 0.957 124 S CB 0.129 63.352 63.200 0.039 0.000 0.773 124 S HN 0.465 nan 8.310 nan 0.000 0.507 125 D N 1.133 121.554 120.400 0.034 0.000 2.347 125 D HA 0.216 4.857 4.640 0.001 0.000 0.215 125 D C 0.426 176.740 176.300 0.023 0.000 0.976 125 D CA 0.340 54.355 54.000 0.025 0.000 0.884 125 D CB 0.032 40.847 40.800 0.025 0.000 0.915 125 D HN 0.481 nan 8.370 nan 0.000 0.526 126 I N 1.170 121.757 120.570 0.029 0.000 2.396 126 I HA 0.005 4.176 4.170 0.001 0.000 0.292 126 I C 1.666 177.789 176.117 0.009 0.000 0.999 126 I CA -0.349 60.966 61.300 0.024 0.000 1.310 126 I CB 2.014 40.038 38.000 0.040 0.000 1.404 126 I HN -0.285 nan 8.210 nan 0.000 0.496 127 E N 4.551 124.752 120.200 0.001 0.000 2.028 127 E HA -0.130 4.220 4.350 0.001 0.000 0.190 127 E C 0.735 177.320 176.600 -0.025 0.000 0.984 127 E CA 0.994 57.386 56.400 -0.012 0.000 0.800 127 E CB 0.104 29.799 29.700 -0.009 0.000 0.758 127 E HN 0.565 nan 8.360 nan 0.000 0.448 128 E N 0.627 120.817 120.200 -0.018 0.000 2.452 128 E HA -0.059 4.291 4.350 0.001 0.000 0.261 128 E C -0.671 175.904 176.600 -0.043 0.000 0.987 128 E CA 0.412 56.796 56.400 -0.027 0.000 0.926 128 E CB 0.371 30.063 29.700 -0.013 0.000 0.934 128 E HN -0.027 nan 8.360 nan 0.000 0.452 129 K N 4.556 124.907 120.400 -0.082 0.000 2.803 129 K HA 0.159 4.479 4.320 0.001 0.000 0.229 129 K C -1.151 175.363 176.600 -0.143 0.000 1.084 129 K CA -0.583 55.608 56.287 -0.160 0.000 1.063 129 K CB 0.913 33.237 32.500 -0.293 0.000 1.254 129 K HN 0.393 nan 8.250 nan 0.000 0.551 130 V N 0.866 120.737 119.914 -0.072 0.000 2.572 130 V HA 0.400 4.520 4.120 0.001 0.000 0.291 130 V C 0.341 176.377 176.094 -0.097 0.000 1.039 130 V CA -0.233 61.991 62.300 -0.127 0.000 1.055 130 V CB 0.735 32.433 31.823 -0.208 0.000 0.969 130 V HN 0.699 nan 8.190 nan 0.000 0.482 131 T N 2.477 116.925 114.554 -0.177 0.000 2.928 131 T HA 0.522 4.873 4.350 0.001 0.000 0.284 131 T C -1.319 173.133 174.700 -0.414 0.000 1.008 131 T CA -1.680 60.302 62.100 -0.196 0.000 1.057 131 T CB 1.592 70.359 68.868 -0.169 0.000 1.018 131 T HN 0.602 nan 8.240 nan 0.000 0.493 132 P HA -0.040 nan 4.420 nan 0.000 0.226 132 P C 1.351 178.017 177.300 -1.057 0.000 1.153 132 P CA 0.779 63.339 63.100 -0.900 0.000 0.777 132 P CB -0.245 30.733 31.700 -1.202 0.000 0.794 133 T N 0.552 114.645 114.554 -0.769 0.000 2.708 133 T HA -0.155 4.196 4.350 0.001 0.000 0.266 133 T C 1.902 176.412 174.700 -0.316 0.000 1.037 133 T CA 1.969 63.778 62.100 -0.486 0.000 1.146 133 T CB -0.377 68.390 68.868 -0.168 0.000 0.865 133 T HN 0.148 nan 8.240 nan 0.000 0.435 134 K N 1.061 121.290 120.400 -0.285 0.000 2.025 134 K HA -0.082 4.238 4.320 0.001 0.000 0.207 134 K C 2.499 178.955 176.600 -0.240 0.000 1.049 134 K CA 1.906 58.065 56.287 -0.214 0.000 0.933 134 K CB -0.768 31.617 32.500 -0.193 0.000 0.714 134 K HN 0.475 nan 8.250 nan 0.000 0.438 135 T N -1.562 112.767 114.554 -0.376 0.000 2.746 135 T HA -0.165 4.185 4.350 0.001 0.000 0.267 135 T C 2.044 176.660 174.700 -0.140 0.000 1.039 135 T CA 1.699 63.586 62.100 -0.355 0.000 1.142 135 T CB -0.834 67.619 68.868 -0.691 0.000 0.866 135 T HN 0.303 nan 8.240 nan 0.000 0.444 136 S N 1.349 116.919 115.700 -0.217 0.000 2.399 136 S HA -0.158 4.312 4.470 0.001 0.000 0.231 136 S C 2.209 176.813 174.600 0.006 0.000 1.022 136 S CA 0.650 58.803 58.200 -0.079 0.000 0.983 136 S CB -0.630 62.507 63.200 -0.104 0.000 0.803 136 S HN 0.424 nan 8.310 nan 0.000 0.480 137 Q N 1.199 120.979 119.800 -0.034 0.000 2.167 137 Q HA 0.055 4.396 4.340 0.001 0.000 0.202 137 Q C 2.425 178.448 176.000 0.039 0.000 0.970 137 Q CA 1.350 57.160 55.803 0.012 0.000 0.855 137 Q CB -0.591 28.140 28.738 -0.012 0.000 0.911 137 Q HN 0.655 nan 8.270 nan 0.000 0.438 138 S N 0.153 115.872 115.700 0.032 0.000 2.371 138 S HA -0.076 4.395 4.470 0.001 0.000 0.224 138 S C 2.033 176.706 174.600 0.121 0.000 1.029 138 S CA 1.364 59.599 58.200 0.058 0.000 0.978 138 S CB -0.164 63.062 63.200 0.043 0.000 0.833 138 S HN 0.409 nan 8.310 nan 0.000 0.466 139 T N 2.964 117.608 114.554 0.149 0.000 2.746 139 T HA 0.037 4.387 4.350 0.001 0.000 0.267 139 T C 1.729 176.584 174.700 0.258 0.000 1.039 139 T CA 0.938 63.191 62.100 0.254 0.000 1.142 139 T CB -0.387 68.631 68.868 0.250 0.000 0.866 139 T HN 0.242 nan 8.240 nan 0.000 0.444 140 L N 0.769 122.094 121.223 0.170 0.000 2.093 140 L HA -0.043 4.298 4.340 0.001 0.000 0.208 140 L C 2.776 179.710 176.870 0.107 0.000 1.085 140 L CA 0.834 55.755 54.840 0.134 0.000 0.755 140 L CB -0.573 41.548 42.059 0.102 0.000 0.904 140 L HN 0.295 nan 8.230 nan 0.000 0.435 141 M N -0.292 119.376 119.600 0.112 0.000 2.082 141 M HA -0.318 4.162 4.480 0.001 0.000 0.258 141 M C 2.444 178.823 176.300 0.131 0.000 1.069 141 M CA 2.239 57.602 55.300 0.105 0.000 1.102 141 M CB -0.779 31.883 32.600 0.103 0.000 1.336 141 M HN 0.247 nan 8.290 nan 0.000 0.404 142 Y N 1.393 121.722 120.300 0.048 0.000 2.128 142 Y HA -0.225 4.326 4.550 0.001 0.000 0.284 142 Y C 2.114 178.034 175.900 0.034 0.000 1.154 142 Y CA 2.136 60.258 58.100 0.035 0.000 1.149 142 Y CB -0.935 37.540 38.460 0.024 0.000 0.976 142 Y HN 0.309 nan 8.280 nan 0.000 0.505 143 L N -0.163 120.933 121.223 -0.210 0.000 2.042 143 L HA -0.264 4.077 4.340 0.001 0.000 0.210 143 L C 2.622 179.389 176.870 -0.172 0.000 1.076 143 L CA 1.386 56.059 54.840 -0.278 0.000 0.749 143 L CB -0.579 41.450 42.059 -0.051 0.000 0.893 143 L HN 0.127 nan 8.230 nan 0.000 0.432 144 R N -0.027 120.435 120.500 -0.064 0.000 2.092 144 R HA -0.052 4.289 4.340 0.001 0.000 0.231 144 R C 2.288 178.572 176.300 -0.026 0.000 1.119 144 R CA 0.874 56.958 56.100 -0.027 0.000 0.970 144 R CB -0.687 29.618 30.300 0.009 0.000 0.864 144 R HN 0.339 nan 8.270 nan 0.000 0.440 145 R N 0.748 121.231 120.500 -0.028 0.000 2.081 145 R HA -0.068 4.272 4.340 0.001 0.000 0.235 145 R C 2.248 178.539 176.300 -0.015 0.000 1.131 145 R CA 0.731 56.834 56.100 0.005 0.000 0.960 145 R CB -0.954 29.381 30.300 0.057 0.000 0.856 145 R HN 0.132 nan 8.270 nan 0.000 0.436 146 L N 1.762 122.894 121.223 -0.152 0.000 2.046 146 L HA -0.137 4.203 4.340 0.001 0.000 0.208 146 L C 2.401 179.262 176.870 -0.015 0.000 1.077 146 L CA 1.791 56.546 54.840 -0.141 0.000 0.747 146 L CB -0.677 41.137 42.059 -0.409 0.000 0.896 146 L HN 0.256 nan 8.230 nan 0.000 0.432 147 E N -0.772 119.400 120.200 -0.047 0.000 2.070 147 E HA -0.341 4.009 4.350 0.001 0.000 0.197 147 E C 2.335 178.951 176.600 0.028 0.000 1.004 147 E CA 1.510 57.905 56.400 -0.008 0.000 0.805 147 E CB -0.080 29.611 29.700 -0.015 0.000 0.744 147 E HN 0.271 nan 8.360 nan 0.000 0.451 148 R N -0.435 120.091 120.500 0.042 0.000 2.090 148 R HA -0.144 4.196 4.340 0.001 0.000 0.228 148 R C 2.149 178.504 176.300 0.092 0.000 1.110 148 R CA 1.500 57.633 56.100 0.054 0.000 0.973 148 R CB -0.974 29.358 30.300 0.053 0.000 0.869 148 R HN 0.334 nan 8.270 nan 0.000 0.440 149 Y N 0.266 120.559 120.300 -0.011 0.000 2.224 149 Y HA -0.091 4.459 4.550 0.001 0.000 0.289 149 Y C 1.496 177.396 175.900 -0.000 0.000 1.146 149 Y CA 1.757 59.858 58.100 0.002 0.000 1.182 149 Y CB 0.049 38.516 38.460 0.011 0.000 0.983 149 Y HN 0.046 nan 8.280 nan 0.000 0.524 150 L N -1.117 120.164 121.223 0.097 0.000 2.418 150 L HA 0.011 4.351 4.340 0.001 0.000 0.218 150 L C 1.243 178.100 176.870 -0.022 0.000 1.125 150 L CA -0.035 54.815 54.840 0.016 0.000 0.835 150 L CB -0.431 41.661 42.059 0.056 0.000 0.953 150 L HN -0.031 nan 8.230 nan 0.000 0.454 151 S N 0.000 115.691 115.700 -0.014 0.000 2.498 151 S HA 0.000 4.471 4.470 0.001 0.000 0.327 151 S CA 0.000 58.190 58.200 -0.018 0.000 1.107 151 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 151 S HN 0.000 nan 8.310 nan 0.000 0.517