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 2ji3_1_D DATA FIRST_RESID 2 DATA SEQUENCE PERLQVYKCE VCGNIVEVLN GGIGELVCCN QDMKLMSENT VDAAKEKHVP DATA SEQUENCE VIEKIDGGYK VKVGAVAHPM EEKHYIQWIE LLADDKCYTQ FLKPGQAPEA DATA SEQUENCE VFLIEAAKVV ARAYCNIHGH WKAEN 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.345 177.300 0.074 0.000 1.155 2 P CA 0.000 63.140 63.100 0.067 0.000 0.800 2 P CB 0.000 31.649 31.700 -0.085 0.000 0.726 3 E N 0.182 120.456 120.200 0.122 0.000 2.277 3 E HA 0.485 4.835 4.350 -0.000 0.000 0.266 3 E C -0.256 176.394 176.600 0.083 0.000 0.901 3 E CA -1.131 55.315 56.400 0.077 0.000 0.782 3 E CB 2.475 32.212 29.700 0.062 0.000 1.228 3 E HN 0.364 nan 8.360 nan 0.000 0.424 4 R N 1.881 122.411 120.500 0.051 0.000 2.583 4 R HA -0.066 4.274 4.340 -0.000 0.000 0.274 4 R C 0.325 176.655 176.300 0.050 0.000 0.998 4 R CA 0.817 56.943 56.100 0.044 0.000 1.081 4 R CB -0.042 30.273 30.300 0.025 0.000 0.940 4 R HN 0.788 nan 8.270 nan 0.000 0.413 5 L N -0.184 121.071 121.223 0.053 0.000 4.342 5 L HA -0.323 4.017 4.340 -0.000 0.000 0.395 5 L C 0.085 177.008 176.870 0.089 0.000 0.764 5 L CA 0.945 55.819 54.840 0.057 0.000 2.417 5 L CB -1.273 40.810 42.059 0.039 0.000 1.210 5 L HN 0.767 nan 8.230 nan 0.000 0.626 6 Q N 0.821 120.683 119.800 0.104 0.000 2.392 6 Q HA 0.394 4.734 4.340 -0.000 0.000 0.262 6 Q C -0.176 175.886 176.000 0.104 0.000 1.003 6 Q CA 0.051 55.910 55.803 0.094 0.000 0.888 6 Q CB 1.804 30.622 28.738 0.133 0.000 1.260 6 Q HN 0.087 nan 8.270 nan 0.000 0.435 7 V N 2.981 122.893 119.914 -0.004 0.000 2.448 7 V HA 0.347 4.467 4.120 -0.000 0.000 0.295 7 V C -1.178 174.819 176.094 -0.161 0.000 1.025 7 V CA -0.643 61.645 62.300 -0.020 0.000 0.859 7 V CB 0.711 32.469 31.823 -0.109 0.000 0.988 7 V HN 0.588 nan 8.190 nan 0.000 0.431 8 Y N 3.165 123.465 120.300 -0.000 0.000 2.446 8 Y HA 0.650 5.200 4.550 -0.000 0.000 0.345 8 Y C 0.105 176.006 175.900 0.002 0.000 0.984 8 Y CA -0.777 57.329 58.100 0.011 0.000 1.058 8 Y CB 2.057 40.520 38.460 0.006 0.000 1.220 8 Y HN 0.509 nan 8.280 nan 0.000 0.455 9 K N 1.725 122.218 120.400 0.155 0.000 2.371 9 K HA 0.611 4.931 4.320 -0.000 0.000 0.251 9 K C -1.565 175.097 176.600 0.104 0.000 0.934 9 K CA -0.707 55.644 56.287 0.106 0.000 0.798 9 K CB 1.692 34.250 32.500 0.097 0.000 1.204 9 K HN 0.823 nan 8.250 nan 0.000 0.427 10 C N 4.561 123.908 119.300 0.078 0.000 2.281 10 C HA 0.285 4.745 4.460 -0.000 0.000 0.336 10 C C 0.915 175.940 174.990 0.058 0.000 1.217 10 C CA -0.258 58.797 59.018 0.062 0.000 1.730 10 C CB -0.714 27.053 27.740 0.045 0.000 2.338 10 C HN 1.025 nan 8.230 nan 0.000 0.521 11 E N 2.778 123.011 120.200 0.054 0.000 2.478 11 E HA -0.084 4.266 4.350 -0.000 0.000 0.198 11 E C 1.496 178.118 176.600 0.038 0.000 1.046 11 E CA 0.661 57.089 56.400 0.047 0.000 0.870 11 E CB 0.339 30.063 29.700 0.039 0.000 0.818 11 E HN 0.805 nan 8.360 nan 0.000 0.527 12 V N 0.101 120.036 119.914 0.035 0.000 2.521 12 V HA -0.141 3.979 4.120 -0.000 0.000 0.239 12 V C 2.252 178.364 176.094 0.030 0.000 1.053 12 V CA 1.431 63.748 62.300 0.028 0.000 1.073 12 V CB 0.178 32.015 31.823 0.023 0.000 0.746 12 V HN 0.574 nan 8.190 nan 0.000 0.476 13 C N -0.333 118.987 119.300 0.032 0.000 2.912 13 C HA 0.662 5.122 4.460 -0.000 0.000 0.274 13 C C 1.908 176.923 174.990 0.042 0.000 1.248 13 C CA 0.031 59.068 59.018 0.032 0.000 1.694 13 C CB -0.068 27.687 27.740 0.025 0.000 2.024 13 C HN 0.930 nan 8.230 nan 0.000 0.605 14 G N 1.496 110.325 108.800 0.050 0.000 2.175 14 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.244 14 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.244 14 G C -0.336 174.600 174.900 0.060 0.000 0.982 14 G CA 0.134 45.272 45.100 0.063 0.000 0.641 14 G HN 0.561 nan 8.290 nan 0.000 0.527 15 N N 0.439 119.166 118.700 0.045 0.000 2.458 15 N HA 0.412 5.152 4.740 -0.000 0.000 0.258 15 N C 0.285 175.817 175.510 0.037 0.000 1.219 15 N CA 0.626 53.696 53.050 0.033 0.000 0.902 15 N CB 0.485 38.985 38.487 0.022 0.000 1.076 15 N HN 0.448 nan 8.380 nan 0.000 0.455 16 I N 1.727 122.310 120.570 0.021 0.000 2.499 16 I HA 0.323 4.493 4.170 -0.000 0.000 0.288 16 I C -0.123 175.978 176.117 -0.026 0.000 1.048 16 I CA -1.022 60.281 61.300 0.006 0.000 1.062 16 I CB 1.801 39.793 38.000 -0.013 0.000 1.238 16 I HN 0.149 nan 8.210 nan 0.000 0.426 17 V N 1.892 121.807 119.914 0.003 0.000 3.102 17 V HA 0.664 4.784 4.120 -0.000 0.000 0.312 17 V C -0.930 175.171 176.094 0.011 0.000 1.135 17 V CA -0.609 61.682 62.300 -0.015 0.000 1.022 17 V CB 2.159 33.983 31.823 0.003 0.000 1.056 17 V HN 0.846 nan 8.190 nan 0.000 0.436 18 E N 1.175 121.363 120.200 -0.019 0.000 2.222 18 E HA 0.638 4.988 4.350 -0.000 0.000 0.267 18 E C -1.339 175.280 176.600 0.032 0.000 0.884 18 E CA -0.863 55.542 56.400 0.009 0.000 0.764 18 E CB 2.339 32.003 29.700 -0.060 0.000 1.169 18 E HN 0.761 nan 8.360 nan 0.000 0.413 19 V N 6.133 126.094 119.914 0.077 0.000 2.555 19 V HA 0.041 4.161 4.120 -0.000 0.000 0.286 19 V C 1.060 177.172 176.094 0.030 0.000 1.044 19 V CA 0.314 62.648 62.300 0.055 0.000 1.026 19 V CB 0.914 32.794 31.823 0.094 0.000 0.981 19 V HN 0.799 nan 8.190 nan 0.000 0.480 20 L N 2.986 124.217 121.223 0.012 0.000 2.500 20 L HA 0.345 4.685 4.340 -0.000 0.000 0.219 20 L C 0.657 177.531 176.870 0.007 0.000 1.057 20 L CA 0.425 55.269 54.840 0.008 0.000 0.854 20 L CB 0.236 42.295 42.059 -0.000 0.000 1.078 20 L HN 0.721 nan 8.230 nan 0.000 0.480 21 N N -0.463 118.239 118.700 0.003 0.000 2.397 21 N HA 0.443 5.183 4.740 -0.000 0.000 0.291 21 N C -0.510 174.998 175.510 -0.003 0.000 1.065 21 N CA -0.226 52.825 53.050 0.001 0.000 0.884 21 N CB 1.901 40.385 38.487 -0.004 0.000 1.551 21 N HN 0.037 nan 8.380 nan 0.000 0.487 22 G N 0.511 109.312 108.800 0.002 0.000 2.425 22 G HA2 0.638 4.598 3.960 -0.000 0.000 0.302 22 G HA3 0.638 4.598 3.960 -0.000 0.000 0.302 22 G C -0.152 174.742 174.900 -0.010 0.000 1.159 22 G CA -0.208 44.891 45.100 -0.002 0.000 0.865 22 G HN 0.643 nan 8.290 nan 0.000 0.515 23 G N -0.488 108.300 108.800 -0.020 0.000 2.866 23 G HA2 0.469 4.429 3.960 -0.000 0.000 0.289 23 G HA3 0.469 4.429 3.960 -0.000 0.000 0.289 23 G C 0.746 175.632 174.900 -0.023 0.000 1.396 23 G CA -0.218 44.870 45.100 -0.021 0.000 0.848 23 G HN 0.971 nan 8.290 nan 0.000 0.515 24 I N -1.542 119.015 120.570 -0.021 0.000 3.226 24 I HA 0.337 4.507 4.170 -0.000 0.000 0.277 24 I C 1.160 177.260 176.117 -0.028 0.000 1.243 24 I CA 0.184 61.472 61.300 -0.019 0.000 1.459 24 I CB -0.185 37.807 38.000 -0.013 0.000 1.093 24 I HN 0.380 nan 8.210 nan 0.000 0.453 25 G N 1.527 110.304 108.800 -0.038 0.000 2.569 25 G HA2 0.334 4.294 3.960 -0.000 0.000 0.249 25 G HA3 0.334 4.294 3.960 -0.000 0.000 0.249 25 G C -0.908 173.949 174.900 -0.072 0.000 1.216 25 G CA -0.311 44.761 45.100 -0.047 0.000 0.845 25 G HN 0.329 nan 8.290 nan 0.000 0.568 26 E N -0.146 120.012 120.200 -0.069 0.000 2.249 26 E HA 0.329 4.679 4.350 -0.000 0.000 0.280 26 E C -0.015 176.511 176.600 -0.123 0.000 1.016 26 E CA -0.326 56.015 56.400 -0.097 0.000 0.830 26 E CB 1.705 31.373 29.700 -0.054 0.000 1.081 26 E HN 0.295 nan 8.360 nan 0.000 0.395 27 L N 2.806 123.903 121.223 -0.210 0.000 2.410 27 L HA 0.259 4.599 4.340 -0.000 0.000 0.273 27 L C -0.518 176.287 176.870 -0.108 0.000 1.144 27 L CA -0.442 54.282 54.840 -0.192 0.000 0.863 27 L CB 0.277 42.139 42.059 -0.328 0.000 1.140 27 L HN 0.243 nan 8.230 nan 0.000 0.463 28 V N 2.647 122.522 119.914 -0.066 0.000 2.680 28 V HA 0.514 4.634 4.120 -0.000 0.000 0.309 28 V C -0.531 175.551 176.094 -0.019 0.000 1.052 28 V CA -0.568 61.713 62.300 -0.032 0.000 0.908 28 V CB 2.175 33.983 31.823 -0.026 0.000 1.001 28 V HN 0.910 nan 8.190 nan 0.000 0.431 29 C N 3.392 122.690 119.300 -0.003 0.000 2.985 29 C HA 0.532 4.992 4.460 -0.000 0.000 0.332 29 C C 0.629 175.624 174.990 0.009 0.000 1.164 29 C CA -0.483 58.536 59.018 0.003 0.000 1.347 29 C CB 0.356 28.102 27.740 0.011 0.000 1.764 29 C HN 1.181 nan 8.230 nan 0.000 0.489 30 C N 4.526 123.831 119.300 0.007 0.000 4.028 30 C HA -0.138 4.322 4.460 -0.000 0.000 0.300 30 C C 0.852 175.847 174.990 0.008 0.000 1.399 30 C CA 1.312 60.336 59.018 0.009 0.000 2.051 30 C CB -2.870 24.879 27.740 0.014 0.000 1.318 30 C HN 1.417 nan 8.230 nan 0.000 0.696 31 N N -0.138 118.564 118.700 0.004 0.000 2.714 31 N HA -0.227 4.513 4.740 -0.000 0.000 0.252 31 N C -0.100 175.414 175.510 0.005 0.000 1.014 31 N CA 2.094 55.145 53.050 0.003 0.000 0.735 31 N CB -0.440 38.049 38.487 0.003 0.000 0.924 31 N HN 1.026 nan 8.380 nan 0.000 0.540 32 Q N -1.604 118.200 119.800 0.007 0.000 2.479 32 Q HA 0.362 4.702 4.340 -0.000 0.000 0.276 32 Q C -1.776 174.233 176.000 0.015 0.000 0.989 32 Q CA -1.050 54.760 55.803 0.012 0.000 0.864 32 Q CB 0.719 29.467 28.738 0.017 0.000 1.444 32 Q HN -0.030 nan 8.270 nan 0.000 0.388 33 D N 2.814 123.224 120.400 0.018 0.000 2.493 33 D HA 0.094 4.734 4.640 -0.000 0.000 0.240 33 D C 0.090 176.423 176.300 0.054 0.000 1.142 33 D CA 0.777 54.791 54.000 0.023 0.000 0.872 33 D CB 0.485 41.303 40.800 0.030 0.000 1.173 33 D HN 0.438 nan 8.370 nan 0.000 0.467 34 M N 1.535 121.171 119.600 0.060 0.000 2.248 34 M HA 0.011 4.491 4.480 -0.000 0.000 0.337 34 M C 0.856 177.307 176.300 0.251 0.000 1.121 34 M CA 0.352 55.731 55.300 0.131 0.000 1.155 34 M CB 0.593 33.266 32.600 0.121 0.000 1.514 34 M HN 0.092 nan 8.290 nan 0.000 0.452 35 K N 2.777 123.298 120.400 0.202 0.000 2.258 35 K HA 0.275 4.595 4.320 -0.000 0.000 0.284 35 K C -1.088 175.541 176.600 0.048 0.000 1.051 35 K CA -0.709 55.663 56.287 0.142 0.000 0.923 35 K CB 0.795 33.336 32.500 0.068 0.000 1.046 35 K HN 0.507 nan 8.250 nan 0.000 0.474 36 L N 5.472 126.622 121.223 -0.123 0.000 2.410 36 L HA 0.129 4.469 4.340 -0.000 0.000 0.273 36 L C -0.400 176.315 176.870 -0.259 0.000 1.144 36 L CA 0.489 54.980 54.840 -0.582 0.000 0.863 36 L CB 0.525 42.291 42.059 -0.488 0.000 1.140 36 L HN 0.644 nan 8.230 nan 0.000 0.463 37 M N 4.551 124.024 119.600 -0.210 0.000 2.923 37 M HA 0.210 4.690 4.480 -0.000 0.000 0.311 37 M C 0.243 176.572 176.300 0.050 0.000 1.376 37 M CA 0.147 55.439 55.300 -0.014 0.000 1.468 37 M CB -0.751 31.910 32.600 0.102 0.000 1.151 37 M HN 0.586 nan 8.290 nan 0.000 0.517 38 S N 2.028 117.690 115.700 -0.063 0.000 2.537 38 S HA 0.110 4.580 4.470 -0.000 0.000 0.286 38 S C 0.361 174.851 174.600 -0.184 0.000 1.299 38 S CA -0.277 57.860 58.200 -0.105 0.000 1.067 38 S CB 0.324 63.449 63.200 -0.125 0.000 0.864 38 S HN 0.464 nan 8.310 nan 0.000 0.494 39 E N 3.030 123.071 120.200 -0.264 0.000 2.392 39 E HA 0.118 4.468 4.350 -0.000 0.000 0.264 39 E C 0.228 176.563 176.600 -0.441 0.000 1.024 39 E CA -0.141 56.006 56.400 -0.421 0.000 0.903 39 E CB 0.092 29.525 29.700 -0.446 0.000 0.963 39 E HN 0.485 nan 8.360 nan 0.000 0.432 40 N N 1.872 120.130 118.700 -0.736 0.000 2.714 40 N HA -0.180 4.560 4.740 -0.000 0.000 0.253 40 N C -0.014 175.134 175.510 -0.603 0.000 1.024 40 N CA 1.321 53.873 53.050 -0.830 0.000 0.726 40 N CB -1.644 36.682 38.487 -0.269 0.000 0.908 40 N HN 0.720 nan 8.380 nan 0.000 0.542 41 T N -5.840 108.322 114.554 -0.654 0.000 2.966 41 T HA 0.183 4.532 4.350 -0.000 0.000 0.254 41 T C 0.666 175.190 174.700 -0.292 0.000 0.961 41 T CA 0.017 61.906 62.100 -0.351 0.000 0.915 41 T CB 0.579 69.299 68.868 -0.246 0.000 1.186 41 T HN -0.007 nan 8.240 nan 0.000 0.505 42 V N 3.609 123.278 119.914 -0.407 0.000 2.655 42 V HA 0.173 4.293 4.120 -0.000 0.000 0.300 42 V C -0.019 176.079 176.094 0.006 0.000 1.044 42 V CA -0.281 61.921 62.300 -0.164 0.000 1.095 42 V CB 0.623 32.382 31.823 -0.106 0.000 0.952 42 V HN 0.423 nan 8.190 nan 0.000 0.485 43 D N 4.679 125.113 120.400 0.055 0.000 2.498 43 D HA 0.468 5.108 4.640 -0.000 0.000 0.229 43 D C 0.191 176.597 176.300 0.176 0.000 1.188 43 D CA 0.506 54.568 54.000 0.103 0.000 1.028 43 D CB 0.533 41.369 40.800 0.060 0.000 1.087 43 D HN 0.711 nan 8.370 nan 0.000 0.510 44 A N 0.497 123.478 122.820 0.269 0.000 2.569 44 A HA 0.758 5.078 4.320 -0.000 0.000 0.290 44 A C -0.644 177.006 177.584 0.109 0.000 1.136 44 A CA -0.822 51.322 52.037 0.178 0.000 0.710 44 A CB 1.220 20.278 19.000 0.096 0.000 1.303 44 A HN 0.313 nan 8.150 nan 0.000 0.413 45 A N 0.537 123.357 122.820 -0.000 0.000 2.522 45 A HA 0.362 4.682 4.320 -0.000 0.000 0.256 45 A C 0.834 178.340 177.584 -0.129 0.000 1.086 45 A CA 0.260 52.276 52.037 -0.035 0.000 0.763 45 A CB -0.182 18.776 19.000 -0.070 0.000 1.024 45 A HN 0.766 nan 8.150 nan 0.000 0.502 46 K N 1.708 122.041 120.400 -0.112 0.000 2.155 46 K HA -0.118 4.202 4.320 -0.000 0.000 0.203 46 K C 1.211 177.697 176.600 -0.190 0.000 1.052 46 K CA 1.649 57.822 56.287 -0.191 0.000 0.948 46 K CB 0.033 32.545 32.500 0.021 0.000 0.728 46 K HN 0.806 nan 8.250 nan 0.000 0.448 47 E N 0.922 121.044 120.200 -0.130 0.000 2.331 47 E HA -0.162 4.188 4.350 -0.000 0.000 0.199 47 E C 1.162 177.652 176.600 -0.184 0.000 1.008 47 E CA 1.219 57.545 56.400 -0.124 0.000 0.843 47 E CB 0.074 29.718 29.700 -0.093 0.000 0.761 47 E HN 0.205 nan 8.360 nan 0.000 0.507 48 K N -1.625 118.607 120.400 -0.280 0.000 2.380 48 K HA 0.158 4.478 4.320 -0.000 0.000 0.198 48 K C 0.866 177.101 176.600 -0.608 0.000 1.070 48 K CA 0.223 56.268 56.287 -0.403 0.000 1.040 48 K CB 0.474 32.676 32.500 -0.496 0.000 0.903 48 K HN 0.176 nan 8.250 nan 0.000 0.549 49 H N -0.778 117.964 119.070 -0.548 0.000 2.695 49 H HA 0.151 4.707 4.556 -0.000 0.000 0.267 49 H C 0.106 175.086 175.328 -0.581 0.000 0.973 49 H CA -0.227 55.318 56.048 -0.837 0.000 1.223 49 H CB 0.698 29.276 29.762 -1.973 0.000 1.442 49 H HN -0.218 nan 8.280 nan 0.000 0.478 50 V N 4.346 124.080 119.914 -0.301 0.000 2.540 50 V HA 0.049 4.169 4.120 -0.000 0.000 0.297 50 V C -2.083 173.995 176.094 -0.026 0.000 1.024 50 V CA -1.262 61.025 62.300 -0.022 0.000 1.105 50 V CB 0.719 32.564 31.823 0.038 0.000 0.938 50 V HN 0.130 nan 8.190 nan 0.000 0.482 51 P HA 0.179 nan 4.420 nan 0.000 0.271 51 P C -0.785 176.526 177.300 0.019 0.000 1.216 51 P CA -0.067 63.046 63.100 0.022 0.000 0.771 51 P CB 0.609 32.338 31.700 0.049 0.000 0.864 52 V N 5.496 125.421 119.914 0.019 0.000 2.347 52 V HA 0.298 4.417 4.120 -0.000 0.000 0.280 52 V C 0.420 176.543 176.094 0.048 0.000 1.021 52 V CA -0.435 61.880 62.300 0.024 0.000 0.847 52 V CB 0.848 32.680 31.823 0.014 0.000 0.990 52 V HN 0.409 nan 8.190 nan 0.000 0.444 53 I N 4.493 125.093 120.570 0.050 0.000 2.312 53 I HA 0.353 4.523 4.170 -0.000 0.000 0.291 53 I C 0.371 176.563 176.117 0.125 0.000 1.031 53 I CA 0.064 61.415 61.300 0.084 0.000 1.293 53 I CB 0.865 38.883 38.000 0.030 0.000 1.403 53 I HN 0.676 nan 8.210 nan 0.000 0.484 54 E N 7.678 127.974 120.200 0.160 0.000 2.114 54 E HA 0.213 4.562 4.350 -0.000 0.000 0.266 54 E C -0.601 176.100 176.600 0.169 0.000 0.896 54 E CA -0.856 55.624 56.400 0.133 0.000 0.750 54 E CB 1.155 30.905 29.700 0.084 0.000 1.121 54 E HN 0.418 nan 8.360 nan 0.000 0.413 55 K N 5.809 126.290 120.400 0.134 0.000 2.368 55 K HA 0.230 4.550 4.320 -0.000 0.000 0.282 55 K C -0.064 176.495 176.600 -0.069 0.000 1.035 55 K CA -0.129 56.158 56.287 -0.000 0.000 0.973 55 K CB 0.399 32.895 32.500 -0.007 0.000 0.957 55 K HN 0.575 nan 8.250 nan 0.000 0.474 56 I N -0.902 119.574 120.570 -0.157 0.000 3.457 56 I HA 0.397 4.567 4.170 -0.000 0.000 0.307 56 I C -0.818 175.221 176.117 -0.130 0.000 1.138 56 I CA -1.287 59.955 61.300 -0.098 0.000 0.974 56 I CB 1.450 39.423 38.000 -0.046 0.000 1.324 56 I HN 0.459 nan 8.210 nan 0.000 0.485 57 D N 1.468 121.822 120.400 -0.077 0.000 2.389 57 D HA 0.345 4.985 4.640 -0.000 0.000 0.263 57 D C 1.159 177.417 176.300 -0.069 0.000 1.255 57 D CA 1.809 55.769 54.000 -0.067 0.000 0.914 57 D CB 0.223 41.001 40.800 -0.037 0.000 1.116 57 D HN 1.006 nan 8.370 nan 0.000 0.502 58 G N 2.401 111.149 108.800 -0.087 0.000 2.196 58 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.268 58 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.268 58 G C 0.634 175.488 174.900 -0.076 0.000 0.975 58 G CA 0.334 45.395 45.100 -0.065 0.000 0.648 58 G HN 1.039 nan 8.290 nan 0.000 0.538 59 G N -1.907 106.796 108.800 -0.162 0.000 2.650 59 G HA2 0.679 4.639 3.960 -0.000 0.000 0.310 59 G HA3 0.679 4.639 3.960 -0.000 0.000 0.310 59 G C -1.590 173.089 174.900 -0.369 0.000 1.270 59 G CA -0.618 44.401 45.100 -0.135 0.000 0.810 59 G HN 0.534 nan 8.290 nan 0.000 0.493 60 Y N -0.434 119.941 120.300 0.124 0.000 2.553 60 Y HA 0.676 5.226 4.550 -0.000 0.000 0.347 60 Y C 0.022 176.009 175.900 0.145 0.000 1.019 60 Y CA -0.837 57.338 58.100 0.126 0.000 1.032 60 Y CB 2.829 41.371 38.460 0.138 0.000 1.284 60 Y HN 0.450 nan 8.280 nan 0.000 0.466 61 K N 2.403 122.964 120.400 0.269 0.000 2.483 61 K HA 0.674 4.994 4.320 -0.000 0.000 0.256 61 K C -1.943 174.764 176.600 0.178 0.000 0.961 61 K CA -0.466 55.920 56.287 0.165 0.000 0.873 61 K CB 1.002 33.553 32.500 0.086 0.000 1.107 61 K HN 0.533 nan 8.250 nan 0.000 0.432 62 V N 4.584 124.614 119.914 0.193 0.000 2.427 62 V HA 0.379 4.499 4.120 -0.000 0.000 0.286 62 V C -0.491 175.664 176.094 0.101 0.000 1.034 62 V CA -0.670 61.731 62.300 0.169 0.000 0.893 62 V CB 1.361 33.336 31.823 0.253 0.000 0.982 62 V HN 0.721 nan 8.190 nan 0.000 0.452 63 K N 3.301 123.740 120.400 0.065 0.000 2.378 63 K HA 0.725 5.045 4.320 -0.000 0.000 0.252 63 K C -1.426 175.177 176.600 0.005 0.000 0.931 63 K CA -0.743 55.562 56.287 0.029 0.000 0.794 63 K CB 2.680 35.189 32.500 0.016 0.000 1.181 63 K HN 0.391 nan 8.250 nan 0.000 0.425 64 V N 2.615 122.515 119.914 -0.022 0.000 2.293 64 V HA 0.539 4.659 4.120 -0.000 0.000 0.275 64 V C 0.206 176.249 176.094 -0.084 0.000 1.021 64 V CA -0.315 61.941 62.300 -0.072 0.000 0.815 64 V CB 0.724 32.477 31.823 -0.116 0.000 1.025 64 V HN 1.043 nan 8.190 nan 0.000 0.448 65 G N 2.716 111.457 108.800 -0.098 0.000 3.187 65 G HA2 0.564 4.524 3.960 -0.000 0.000 0.175 65 G HA3 0.564 4.524 3.960 -0.000 0.000 0.175 65 G C 0.977 175.835 174.900 -0.071 0.000 1.112 65 G CA 0.339 45.385 45.100 -0.090 0.000 0.821 65 G HN 0.607 nan 8.290 nan 0.000 0.636 66 A N -1.078 121.700 122.820 -0.070 0.000 1.948 66 A HA 0.251 4.571 4.320 -0.000 0.000 0.220 66 A C 1.016 178.564 177.584 -0.060 0.000 1.177 66 A CA 1.803 53.809 52.037 -0.053 0.000 0.636 66 A CB -0.683 18.288 19.000 -0.049 0.000 0.815 66 A HN 0.824 nan 8.150 nan 0.000 0.449 67 V N -0.785 119.078 119.914 -0.085 0.000 2.547 67 V HA 0.589 4.709 4.120 -0.000 0.000 0.299 67 V C 0.534 176.570 176.094 -0.098 0.000 1.040 67 V CA -0.830 61.416 62.300 -0.090 0.000 0.913 67 V CB 1.207 32.963 31.823 -0.111 0.000 0.992 67 V HN 0.496 nan 8.190 nan 0.000 0.449 68 A N 3.314 126.086 122.820 -0.080 0.000 2.515 68 A HA 0.177 4.497 4.320 -0.000 0.000 0.263 68 A C 0.323 177.848 177.584 -0.099 0.000 1.096 68 A CA 0.096 52.092 52.037 -0.067 0.000 0.769 68 A CB -0.506 18.464 19.000 -0.050 0.000 1.040 68 A HN 0.940 nan 8.150 nan 0.000 0.505 69 H N 3.459 122.405 119.070 -0.208 0.000 2.707 69 H HA 0.227 4.783 4.556 -0.000 0.000 0.359 69 H C -2.382 172.804 175.328 -0.236 0.000 1.113 69 H CA -1.384 54.486 56.048 -0.296 0.000 1.422 69 H CB 0.670 30.197 29.762 -0.392 0.000 1.443 69 H HN 0.348 nan 8.280 nan 0.000 0.591 70 P HA -0.003 nan 4.420 nan 0.000 0.268 70 P C -0.061 177.249 177.300 0.016 0.000 1.208 70 P CA 0.158 63.088 63.100 -0.283 0.000 0.777 70 P CB 0.482 31.895 31.700 -0.478 0.000 0.875 71 M N 1.239 120.863 119.600 0.040 0.000 3.124 71 M HA 0.211 4.691 4.480 -0.000 0.000 0.298 71 M C -0.312 176.029 176.300 0.068 0.000 1.403 71 M CA -0.347 55.028 55.300 0.126 0.000 0.651 71 M CB 0.197 32.855 32.600 0.096 0.000 1.412 71 M HN 0.253 nan 8.290 nan 0.000 0.477 72 E N 0.639 120.895 120.200 0.094 0.000 2.314 72 E HA 0.386 4.736 4.350 -0.000 0.000 0.262 72 E C 1.285 177.890 176.600 0.009 0.000 1.093 72 E CA 0.133 56.571 56.400 0.062 0.000 0.908 72 E CB 0.595 30.364 29.700 0.116 0.000 1.091 72 E HN 0.474 nan 8.360 nan 0.000 0.425 73 E N 2.003 122.186 120.200 -0.028 0.000 2.085 73 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 73 E C 1.374 177.984 176.600 0.017 0.000 0.994 73 E CA 1.884 58.234 56.400 -0.085 0.000 0.801 73 E CB -0.546 29.132 29.700 -0.036 0.000 0.743 73 E HN 0.371 nan 8.360 nan 0.000 0.453 74 K N -0.461 120.011 120.400 0.120 0.000 2.374 74 K HA 0.043 4.363 4.320 -0.000 0.000 0.196 74 K C -0.113 176.686 176.600 0.332 0.000 1.023 74 K CA 0.298 56.699 56.287 0.189 0.000 1.103 74 K CB -0.126 32.446 32.500 0.121 0.000 0.848 74 K HN 0.615 nan 8.250 nan 0.000 0.528 75 H N -0.435 118.804 119.070 0.283 0.000 3.240 75 H HA 0.275 4.831 4.556 -0.000 0.000 0.329 75 H C -1.868 173.756 175.328 0.494 0.000 1.024 75 H CA -0.830 55.422 56.048 0.341 0.000 1.487 75 H CB 0.826 30.721 29.762 0.221 0.000 1.909 75 H HN 0.114 nan 8.280 nan 0.000 0.465 76 Y N 2.843 123.292 120.300 0.248 0.000 2.750 76 Y HA 0.384 4.934 4.550 -0.000 0.000 0.335 76 Y C -2.104 173.788 175.900 -0.014 0.000 1.252 76 Y CA -1.734 56.424 58.100 0.096 0.000 1.064 76 Y CB 0.543 39.055 38.460 0.088 0.000 1.321 76 Y HN 0.249 nan 8.280 nan 0.000 0.451 77 I N 3.437 123.886 120.570 -0.202 0.000 2.294 77 I HA 0.195 4.365 4.170 -0.000 0.000 0.295 77 I C 0.936 176.890 176.117 -0.271 0.000 1.098 77 I CA 0.065 61.155 61.300 -0.351 0.000 1.277 77 I CB 0.763 38.606 38.000 -0.263 0.000 1.434 77 I HN 0.853 nan 8.210 nan 0.000 0.498 78 Q N 4.918 124.425 119.800 -0.489 0.000 2.170 78 Q HA -0.124 4.216 4.340 -0.000 0.000 0.203 78 Q C -0.450 175.746 176.000 0.326 0.000 0.976 78 Q CA 1.609 57.323 55.803 -0.149 0.000 0.858 78 Q CB 0.154 28.811 28.738 -0.135 0.000 0.907 78 Q HN 0.781 nan 8.270 nan 0.000 0.433 79 W N -1.711 119.647 121.300 0.096 0.000 3.298 79 W HA 0.599 5.259 4.660 -0.000 0.000 0.302 79 W C -2.055 174.484 176.519 0.033 0.000 1.255 79 W CA -0.964 56.390 57.345 0.015 0.000 1.196 79 W CB 0.363 29.686 29.460 -0.229 0.000 1.364 79 W HN -0.295 nan 8.180 nan 0.000 0.566 80 I N 2.257 123.019 120.570 0.319 0.000 2.509 80 I HA 0.441 4.611 4.170 -0.000 0.000 0.293 80 I C -0.455 175.886 176.117 0.374 0.000 1.020 80 I CA -0.963 60.519 61.300 0.304 0.000 1.088 80 I CB 2.095 40.269 38.000 0.289 0.000 1.267 80 I HN 0.642 nan 8.210 nan 0.000 0.430 81 E N 5.405 125.757 120.200 0.252 0.000 2.288 81 E HA 0.602 4.952 4.350 -0.000 0.000 0.268 81 E C -1.947 174.530 176.600 -0.205 0.000 0.885 81 E CA -0.828 55.601 56.400 0.049 0.000 0.767 81 E CB 2.722 32.506 29.700 0.139 0.000 1.220 81 E HN 0.391 nan 8.360 nan 0.000 0.427 82 L N 4.879 125.804 121.223 -0.498 0.000 2.356 82 L HA 0.488 4.828 4.340 -0.000 0.000 0.277 82 L C -1.762 174.881 176.870 -0.377 0.000 0.996 82 L CA -0.419 54.084 54.840 -0.562 0.000 0.822 82 L CB 1.398 42.834 42.059 -1.038 0.000 1.256 82 L HN 0.555 nan 8.230 nan 0.000 0.413 83 L N 5.120 126.177 121.223 -0.276 0.000 2.322 83 L HA 0.947 5.287 4.340 -0.000 0.000 0.281 83 L C -0.431 176.307 176.870 -0.220 0.000 1.014 83 L CA -0.658 54.058 54.840 -0.207 0.000 0.815 83 L CB 1.812 43.796 42.059 -0.125 0.000 1.247 83 L HN 0.766 nan 8.230 nan 0.000 0.421 84 A N 2.356 125.053 122.820 -0.205 0.000 2.485 84 A HA 0.531 4.851 4.320 -0.000 0.000 0.285 84 A C -0.374 177.137 177.584 -0.121 0.000 1.045 84 A CA -0.511 51.425 52.037 -0.170 0.000 0.792 84 A CB 0.860 19.739 19.000 -0.202 0.000 1.307 84 A HN 0.886 nan 8.150 nan 0.000 0.406 85 D N 1.256 121.608 120.400 -0.080 0.000 4.134 85 D HA -0.194 4.445 4.640 -0.000 0.000 0.141 85 D C -0.293 175.980 176.300 -0.044 0.000 0.779 85 D CA 1.817 55.786 54.000 -0.051 0.000 1.126 85 D CB -0.451 40.324 40.800 -0.041 0.000 0.523 85 D HN 0.631 nan 8.370 nan 0.000 0.513 86 D N 1.889 122.269 120.400 -0.033 0.000 2.559 86 D HA 0.209 4.849 4.640 -0.000 0.000 0.234 86 D C -0.294 176.002 176.300 -0.007 0.000 1.226 86 D CA 0.189 54.180 54.000 -0.015 0.000 0.830 86 D CB 0.358 41.158 40.800 0.000 0.000 1.028 86 D HN 0.150 nan 8.370 nan 0.000 0.492 87 K N 0.169 120.541 120.400 -0.046 0.000 2.207 87 K HA 0.494 4.814 4.320 -0.000 0.000 0.255 87 K C -0.780 175.781 176.600 -0.064 0.000 0.941 87 K CA -0.583 55.680 56.287 -0.041 0.000 0.825 87 K CB 2.730 35.108 32.500 -0.204 0.000 1.119 87 K HN -0.086 nan 8.250 nan 0.000 0.430 88 C N 4.696 124.048 119.300 0.087 0.000 2.547 88 C HA 0.435 4.895 4.460 -0.000 0.000 0.327 88 C C -1.444 173.708 174.990 0.270 0.000 1.076 88 C CA -0.655 58.404 59.018 0.069 0.000 1.390 88 C CB -0.718 27.043 27.740 0.035 0.000 1.918 88 C HN 0.666 nan 8.230 nan 0.000 0.438 89 Y N 3.631 123.841 120.300 -0.149 0.000 2.335 89 Y HA 0.522 5.072 4.550 -0.000 0.000 0.339 89 Y C 0.905 176.733 175.900 -0.120 0.000 0.987 89 Y CA -0.567 57.471 58.100 -0.105 0.000 1.140 89 Y CB 1.615 40.006 38.460 -0.115 0.000 1.173 89 Y HN 0.557 nan 8.280 nan 0.000 0.486 90 T N 3.754 118.371 114.554 0.105 0.000 2.829 90 T HA 0.370 4.720 4.350 -0.000 0.000 0.280 90 T C -0.670 174.061 174.700 0.052 0.000 0.999 90 T CA -0.822 61.260 62.100 -0.030 0.000 0.983 90 T CB 1.505 70.153 68.868 -0.367 0.000 0.968 90 T HN 0.362 nan 8.240 nan 0.000 0.446 91 Q N 2.795 122.669 119.800 0.124 0.000 2.401 91 Q HA 0.473 4.813 4.340 -0.000 0.000 0.260 91 Q C -1.674 174.366 176.000 0.066 0.000 1.034 91 Q CA -0.555 55.324 55.803 0.127 0.000 0.737 91 Q CB 0.034 28.860 28.738 0.147 0.000 1.227 91 Q HN 0.510 nan 8.270 nan 0.000 0.488 92 F N 3.387 123.471 119.950 0.222 0.000 2.443 92 F HA 0.363 4.890 4.527 -0.000 0.000 0.353 92 F C 0.263 176.194 175.800 0.218 0.000 1.101 92 F CA -0.051 58.106 58.000 0.262 0.000 1.226 92 F CB 0.539 39.652 39.000 0.188 0.000 1.140 92 F HN 0.423 nan 8.300 nan 0.000 0.557 93 L N 2.507 123.989 121.223 0.432 0.000 2.299 93 L HA 0.632 4.972 4.340 -0.000 0.000 0.268 93 L C -0.548 176.536 176.870 0.357 0.000 1.012 93 L CA -1.184 53.845 54.840 0.314 0.000 0.816 93 L CB 1.960 44.170 42.059 0.253 0.000 1.355 93 L HN 0.491 nan 8.230 nan 0.000 0.457 94 K N 0.128 120.677 120.400 0.250 0.000 2.477 94 K HA 0.451 4.771 4.320 -0.000 0.000 0.255 94 K C -2.676 173.944 176.600 0.032 0.000 0.952 94 K CA -1.818 54.556 56.287 0.144 0.000 0.826 94 K CB 2.105 34.649 32.500 0.073 0.000 1.331 94 K HN 0.162 nan 8.250 nan 0.000 0.437 95 P HA 0.025 nan 4.420 nan 0.000 0.267 95 P C 0.385 177.641 177.300 -0.074 0.000 1.209 95 P CA 0.839 63.806 63.100 -0.223 0.000 0.763 95 P CB 0.556 32.012 31.700 -0.406 0.000 0.816 96 G N 1.778 110.567 108.800 -0.018 0.000 2.201 96 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.212 96 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.212 96 G C 0.032 174.939 174.900 0.013 0.000 0.994 96 G CA -0.425 44.671 45.100 -0.006 0.000 0.644 96 G HN 0.542 nan 8.290 nan 0.000 0.508 97 Q N 0.163 119.983 119.800 0.034 0.000 2.193 97 Q HA 0.725 5.065 4.340 -0.000 0.000 0.246 97 Q C 0.375 176.401 176.000 0.043 0.000 0.959 97 Q CA -0.239 55.589 55.803 0.041 0.000 0.904 97 Q CB 1.610 30.386 28.738 0.063 0.000 1.238 97 Q HN 0.690 nan 8.270 nan 0.000 0.469 98 A N 2.396 125.235 122.820 0.031 0.000 2.440 98 A HA 0.252 4.572 4.320 -0.000 0.000 0.251 98 A C -1.965 175.639 177.584 0.033 0.000 1.089 98 A CA -1.221 50.830 52.037 0.024 0.000 0.779 98 A CB -0.258 18.749 19.000 0.012 0.000 1.022 98 A HN 0.453 nan 8.150 nan 0.000 0.492 99 P HA 0.091 nan 4.420 nan 0.000 0.231 99 P C -0.671 176.638 177.300 0.016 0.000 1.756 99 P CA 0.474 63.588 63.100 0.023 0.000 0.990 99 P CB -0.694 31.013 31.700 0.011 0.000 1.973 100 E N 0.457 120.672 120.200 0.025 0.000 2.437 100 E HA 0.796 5.146 4.350 -0.000 0.000 0.280 100 E C -1.937 174.664 176.600 0.002 0.000 1.044 100 E CA -1.368 55.046 56.400 0.023 0.000 0.826 100 E CB 1.527 31.235 29.700 0.012 0.000 1.358 100 E HN 0.036 nan 8.360 nan 0.000 0.459 101 A N 0.654 123.459 122.820 -0.024 0.000 2.594 101 A HA 0.617 4.937 4.320 -0.000 0.000 0.295 101 A C -1.532 175.872 177.584 -0.299 0.000 1.071 101 A CA -0.704 51.216 52.037 -0.196 0.000 0.685 101 A CB 1.990 20.840 19.000 -0.250 0.000 1.285 101 A HN 0.355 nan 8.150 nan 0.000 0.405 102 V N 1.149 120.787 119.914 -0.460 0.000 2.495 102 V HA 0.650 4.770 4.120 -0.000 0.000 0.298 102 V C -1.378 174.422 176.094 -0.490 0.000 1.031 102 V CA -0.235 61.884 62.300 -0.301 0.000 0.871 102 V CB 1.071 32.818 31.823 -0.127 0.000 0.988 102 V HN 0.661 nan 8.190 nan 0.000 0.432 103 F N 4.405 124.446 119.950 0.152 0.000 2.499 103 F HA 0.545 5.072 4.527 -0.000 0.000 0.333 103 F C -0.029 175.882 175.800 0.185 0.000 1.138 103 F CA -0.662 57.461 58.000 0.203 0.000 0.945 103 F CB 1.592 40.733 39.000 0.234 0.000 1.181 103 F HN 0.195 nan 8.300 nan 0.000 0.435 104 L N 5.774 127.193 121.223 0.327 0.000 2.312 104 L HA 0.480 4.820 4.340 -0.000 0.000 0.287 104 L C -0.253 176.770 176.870 0.255 0.000 1.091 104 L CA -0.022 54.948 54.840 0.217 0.000 0.846 104 L CB 0.470 42.617 42.059 0.147 0.000 1.219 104 L HN 0.605 nan 8.230 nan 0.000 0.439 105 I N 1.732 122.415 120.570 0.188 0.000 2.994 105 I HA 0.372 4.542 4.170 -0.000 0.000 0.306 105 I C -0.119 176.049 176.117 0.085 0.000 1.195 105 I CA -0.305 61.075 61.300 0.134 0.000 1.001 105 I CB 2.524 40.569 38.000 0.075 0.000 1.244 105 I HN 0.545 nan 8.210 nan 0.000 0.437 106 E N 5.299 125.534 120.200 0.060 0.000 2.674 106 E HA 0.707 5.057 4.350 -0.000 0.000 0.240 106 E C -0.775 175.853 176.600 0.047 0.000 1.213 106 E CA -0.030 56.395 56.400 0.043 0.000 1.357 106 E CB 0.843 30.563 29.700 0.034 0.000 1.467 106 E HN 0.819 nan 8.360 nan 0.000 0.448 107 A N -0.437 122.441 122.820 0.096 0.000 2.515 107 A HA 0.856 5.175 4.320 -0.000 0.000 0.298 107 A C 0.999 178.683 177.584 0.167 0.000 1.059 107 A CA 0.160 52.250 52.037 0.090 0.000 0.698 107 A CB 1.378 20.397 19.000 0.032 0.000 1.289 107 A HN 0.995 nan 8.150 nan 0.000 0.404 108 A N 1.043 123.924 122.820 0.102 0.000 1.861 108 A HA 0.236 4.556 4.320 -0.000 0.000 0.212 108 A C 0.944 178.583 177.584 0.091 0.000 1.199 108 A CA 0.995 53.103 52.037 0.119 0.000 0.613 108 A CB -0.117 18.920 19.000 0.060 0.000 0.846 108 A HN 0.475 nan 8.150 nan 0.000 0.446 109 K N 1.134 121.544 120.400 0.017 0.000 2.267 109 K HA 0.441 4.761 4.320 -0.000 0.000 0.282 109 K C -0.857 175.678 176.600 -0.108 0.000 1.078 109 K CA -0.039 56.224 56.287 -0.039 0.000 0.903 109 K CB 0.802 33.282 32.500 -0.033 0.000 1.111 109 K HN 0.360 nan 8.250 nan 0.000 0.475 110 V N 0.152 119.947 119.914 -0.199 0.000 2.876 110 V HA 0.636 4.756 4.120 -0.000 0.000 0.312 110 V C -0.438 175.506 176.094 -0.250 0.000 1.085 110 V CA -1.033 61.093 62.300 -0.290 0.000 0.945 110 V CB 2.224 33.717 31.823 -0.550 0.000 1.017 110 V HN 0.201 nan 8.190 nan 0.000 0.428 111 V N 2.896 122.683 119.914 -0.212 0.000 2.459 111 V HA 0.897 5.017 4.120 -0.000 0.000 0.295 111 V C 0.541 176.536 176.094 -0.165 0.000 1.029 111 V CA 0.143 62.349 62.300 -0.156 0.000 0.874 111 V CB 1.520 33.276 31.823 -0.112 0.000 0.985 111 V HN 1.434 nan 8.190 nan 0.000 0.438 112 A N 5.840 128.589 122.820 -0.119 0.000 2.337 112 A HA 0.927 5.247 4.320 -0.000 0.000 0.329 112 A C -0.302 177.277 177.584 -0.008 0.000 1.146 112 A CA -0.758 51.231 52.037 -0.080 0.000 0.800 112 A CB 1.175 20.146 19.000 -0.048 0.000 1.220 112 A HN 0.820 nan 8.150 nan 0.000 0.472 113 R N 0.231 120.762 120.500 0.052 0.000 2.744 113 R HA 0.751 5.091 4.340 -0.000 0.000 0.279 113 R C -0.967 175.456 176.300 0.206 0.000 0.977 113 R CA -0.594 55.586 56.100 0.134 0.000 0.906 113 R CB 2.577 32.997 30.300 0.201 0.000 1.197 113 R HN 0.914 nan 8.270 nan 0.000 0.463 114 A N 1.764 124.715 122.820 0.218 0.000 2.475 114 A HA 0.600 4.920 4.320 -0.000 0.000 0.301 114 A C -2.060 175.586 177.584 0.103 0.000 1.059 114 A CA -0.558 51.539 52.037 0.101 0.000 0.710 114 A CB 1.607 20.626 19.000 0.031 0.000 1.288 114 A HN 0.703 nan 8.150 nan 0.000 0.408 115 Y N 1.026 121.066 120.300 -0.433 0.000 2.361 115 Y HA 0.516 5.066 4.550 -0.000 0.000 0.337 115 Y C -0.412 175.177 175.900 -0.518 0.000 0.965 115 Y CA -0.830 56.948 58.100 -0.536 0.000 1.091 115 Y CB 1.643 39.339 38.460 -1.274 0.000 1.182 115 Y HN 0.973 nan 8.280 nan 0.000 0.450 116 C N 8.140 127.069 119.300 -0.617 0.000 2.295 116 C HA 0.260 4.720 4.460 -0.000 0.000 0.331 116 C C 1.437 176.198 174.990 -0.380 0.000 1.280 116 C CA -0.344 58.463 59.018 -0.353 0.000 1.746 116 C CB -0.429 27.338 27.740 0.046 0.000 2.328 116 C HN 1.056 nan 8.230 nan 0.000 0.521 117 N N 5.098 123.703 118.700 -0.158 0.000 2.258 117 N HA -0.190 4.550 4.740 -0.000 0.000 0.187 117 N C 1.097 176.608 175.510 0.003 0.000 1.012 117 N CA 1.959 55.022 53.050 0.021 0.000 0.870 117 N CB -0.073 38.440 38.487 0.044 0.000 0.977 117 N HN 0.746 nan 8.380 nan 0.000 0.434 118 I N 0.127 120.686 120.570 -0.018 0.000 2.899 118 I HA -0.017 4.153 4.170 -0.000 0.000 0.257 118 I C 0.895 176.787 176.117 -0.376 0.000 1.115 118 I CA 0.709 61.873 61.300 -0.228 0.000 1.451 118 I CB -1.130 36.587 38.000 -0.471 0.000 1.251 118 I HN 0.097 nan 8.210 nan 0.000 0.456 119 H N 1.082 120.151 119.070 -0.002 0.000 2.517 119 H HA 0.459 5.015 4.556 -0.000 0.000 0.282 119 H C 1.165 176.464 175.328 -0.047 0.000 1.023 119 H CA 0.505 56.519 56.048 -0.058 0.000 1.169 119 H CB -0.215 29.377 29.762 -0.284 0.000 1.454 119 H HN 0.432 nan 8.280 nan 0.000 0.556 120 G N 0.200 108.832 108.800 -0.280 0.000 2.593 120 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.237 120 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.237 120 G C -0.628 173.970 174.900 -0.505 0.000 1.312 120 G CA -0.429 44.349 45.100 -0.536 0.000 0.896 120 G HN 0.594 nan 8.290 nan 0.000 0.574 121 H N -0.469 118.364 119.070 -0.396 0.000 2.620 121 H HA 0.502 5.058 4.556 -0.000 0.000 0.313 121 H C -0.552 174.525 175.328 -0.418 0.000 1.075 121 H CA -0.519 55.440 56.048 -0.148 0.000 1.397 121 H CB 0.491 30.267 29.762 0.023 0.000 1.446 121 H HN 0.465 nan 8.280 nan 0.000 0.493 122 W N 4.014 125.313 121.300 -0.001 0.000 3.031 122 W HA 0.356 5.016 4.660 0.000 0.000 0.337 122 W C -0.980 175.465 176.519 -0.123 0.000 1.187 122 W CA -0.759 56.533 57.345 -0.087 0.000 1.166 122 W CB 1.467 30.911 29.460 -0.027 0.000 1.437 122 W HN 0.550 nan 8.180 nan 0.000 0.551 123 K N 0.613 121.081 120.400 0.113 0.000 2.548 123 K HA 0.993 5.313 4.320 -0.000 0.000 0.282 123 K C -1.376 175.250 176.600 0.044 0.000 1.006 123 K CA -1.121 55.181 56.287 0.026 0.000 0.892 123 K CB 2.118 34.562 32.500 -0.093 0.000 1.499 123 K HN 0.647 nan 8.250 nan 0.000 0.433 124 A N 0.443 123.267 122.820 0.006 0.000 2.599 124 A HA 0.654 4.974 4.320 -0.000 0.000 0.290 124 A C -1.827 175.735 177.584 -0.037 0.000 1.101 124 A CA -0.672 51.365 52.037 -0.000 0.000 0.674 124 A CB 1.556 20.567 19.000 0.017 0.000 1.277 124 A HN 0.950 nan 8.150 nan 0.000 0.419 125 E N -0.218 119.958 120.200 -0.039 0.000 2.458 125 E HA 0.654 5.004 4.350 -0.000 0.000 0.278 125 E C -1.049 175.521 176.600 -0.049 0.000 1.004 125 E CA -0.936 55.425 56.400 -0.065 0.000 0.823 125 E CB 1.320 30.983 29.700 -0.061 0.000 1.396 125 E HN 0.723 nan 8.360 nan 0.000 0.463 126 N N 0.000 118.663 118.700 -0.062 0.000 1.763 126 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 126 N CA 0.000 53.036 53.050 -0.024 0.000 0.885 126 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 126 N HN 0.000 nan 8.380 nan 0.000 0.667