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 2c4q_1_C DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLNMEL TIPIFATNSD DATA SEQUENCE CELIVKAMQG LLKDGNPIPS AIAANSGIY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.631 177.584 0.079 0.000 1.274 1 A CA 0.000 52.071 52.037 0.057 0.000 0.836 1 A CB 0.000 19.030 19.000 0.051 0.000 0.831 2 S N 0.044 115.800 115.700 0.093 0.000 2.579 2 S HA 0.476 4.946 4.470 0.000 0.000 0.290 2 S C -0.556 174.134 174.600 0.150 0.000 1.123 2 S CA 0.160 58.441 58.200 0.133 0.000 0.894 2 S CB 0.798 64.085 63.200 0.145 0.000 1.095 2 S HN 1.710 nan 8.310 nan 0.000 0.450 3 N N 2.483 121.299 118.700 0.192 0.000 2.184 3 N HA 0.128 4.868 4.740 0.000 0.000 0.206 3 N C -0.189 175.540 175.510 0.365 0.000 1.151 3 N CA -0.160 53.014 53.050 0.208 0.000 0.878 3 N CB -0.057 38.522 38.487 0.154 0.000 1.014 3 N HN 0.403 nan 8.380 nan 0.000 0.512 4 F N 3.322 123.364 119.950 0.153 0.000 2.640 4 F HA 0.385 4.912 4.527 0.000 0.000 0.354 4 F C 0.162 176.060 175.800 0.164 0.000 1.213 4 F CA -0.876 57.191 58.000 0.112 0.000 1.314 4 F CB -0.826 38.132 39.000 -0.069 0.000 1.679 4 F HN 0.037 nan 8.300 nan 0.000 0.622 5 T N -0.534 114.203 114.554 0.304 0.000 2.883 5 T HA 0.351 4.701 4.350 0.000 0.000 0.284 5 T C -0.370 174.557 174.700 0.378 0.000 1.041 5 T CA -0.934 61.276 62.100 0.182 0.000 1.007 5 T CB 1.569 70.534 68.868 0.161 0.000 1.220 5 T HN 0.387 nan 8.240 nan 0.000 0.552 6 Q N 0.327 120.250 119.800 0.205 0.000 2.340 6 Q HA 0.530 4.870 4.340 0.000 0.000 0.249 6 Q C -1.254 174.892 176.000 0.243 0.000 0.957 6 Q CA -0.649 55.261 55.803 0.178 0.000 0.882 6 Q CB 0.290 29.056 28.738 0.046 0.000 1.235 6 Q HN 0.677 nan 8.270 nan 0.000 0.439 7 F N -0.604 119.331 119.950 -0.025 0.000 2.713 7 F HA 0.498 5.025 4.527 -0.000 0.000 0.311 7 F C -1.866 173.867 175.800 -0.112 0.000 1.141 7 F CA -1.319 56.632 58.000 -0.083 0.000 0.939 7 F CB 0.669 39.590 39.000 -0.133 0.000 1.325 7 F HN 0.148 nan 8.300 nan 0.000 0.453 8 V N 3.568 123.516 119.914 0.056 0.000 2.427 8 V HA 0.115 4.235 4.120 0.000 0.000 0.268 8 V C 0.615 176.693 176.094 -0.026 0.000 1.046 8 V CA -0.107 62.149 62.300 -0.073 0.000 0.970 8 V CB 0.709 32.519 31.823 -0.022 0.000 1.001 8 V HN 0.896 nan 8.190 nan 0.000 0.476 9 L N 6.605 127.683 121.223 -0.242 0.000 2.145 9 L HA 0.266 4.606 4.340 0.000 0.000 0.201 9 L C 0.729 177.541 176.870 -0.097 0.000 1.075 9 L CA 1.720 56.473 54.840 -0.145 0.000 0.773 9 L CB 0.466 42.348 42.059 -0.296 0.000 0.936 9 L HN 0.428 nan 8.230 nan 0.000 0.451 10 V N 1.248 121.054 119.914 -0.179 0.000 2.409 10 V HA 0.331 4.451 4.120 0.000 0.000 0.291 10 V C -1.088 174.945 176.094 -0.102 0.000 1.020 10 V CA -0.866 61.358 62.300 -0.126 0.000 0.848 10 V CB 1.282 33.002 31.823 -0.172 0.000 0.990 10 V HN 0.140 nan 8.190 nan 0.000 0.430 11 D N 4.210 124.576 120.400 -0.056 0.000 2.412 11 D HA 0.238 4.878 4.640 0.000 0.000 0.224 11 D C -0.334 175.945 176.300 -0.035 0.000 1.093 11 D CA -0.281 53.693 54.000 -0.044 0.000 0.850 11 D CB 0.721 41.506 40.800 -0.026 0.000 1.046 11 D HN 0.443 nan 8.370 nan 0.000 0.507 12 N N 3.395 122.071 118.700 -0.040 0.000 3.114 12 N HA 0.346 5.086 4.740 0.000 0.000 0.289 12 N C 0.885 176.380 175.510 -0.025 0.000 1.519 12 N CA -0.041 52.992 53.050 -0.029 0.000 1.026 12 N CB 1.028 39.496 38.487 -0.032 0.000 1.306 12 N HN 0.745 nan 8.380 nan 0.000 0.495 13 G N 1.428 110.216 108.800 -0.020 0.000 2.583 13 G HA2 -0.348 3.612 3.960 0.000 0.000 0.292 13 G HA3 -0.348 3.612 3.960 0.000 0.000 0.292 13 G C 0.794 175.681 174.900 -0.021 0.000 1.203 13 G CA 0.267 45.356 45.100 -0.017 0.000 0.987 13 G HN 0.505 nan 8.290 nan 0.000 0.554 14 G N -0.725 108.062 108.800 -0.020 0.000 2.784 14 G HA2 0.500 4.460 3.960 0.000 0.000 0.208 14 G HA3 0.500 4.460 3.960 0.000 0.000 0.208 14 G C 0.740 175.624 174.900 -0.028 0.000 1.120 14 G CA 1.727 46.813 45.100 -0.023 0.000 0.774 14 G HN 1.815 nan 8.290 nan 0.000 0.528 15 T N -2.928 111.610 114.554 -0.026 0.000 2.792 15 T HA 0.539 4.889 4.350 0.000 0.000 0.280 15 T C 0.761 175.441 174.700 -0.032 0.000 0.990 15 T CA 0.165 62.248 62.100 -0.028 0.000 0.960 15 T CB 1.773 70.628 68.868 -0.021 0.000 0.939 15 T HN 1.164 nan 8.240 nan 0.000 0.439 16 G N 2.136 110.911 108.800 -0.040 0.000 2.163 16 G HA2 -0.162 3.798 3.960 0.000 0.000 0.213 16 G HA3 -0.162 3.798 3.960 0.000 0.000 0.213 16 G C -0.385 174.474 174.900 -0.069 0.000 0.991 16 G CA -0.438 44.635 45.100 -0.045 0.000 0.653 16 G HN 0.816 nan 8.290 nan 0.000 0.518 17 D N 0.278 120.632 120.400 -0.076 0.000 2.414 17 D HA 0.399 5.039 4.640 0.000 0.000 0.242 17 D C 0.634 176.838 176.300 -0.159 0.000 1.129 17 D CA 0.149 54.086 54.000 -0.105 0.000 0.885 17 D CB 1.753 42.500 40.800 -0.087 0.000 1.198 17 D HN 0.127 nan 8.370 nan 0.000 0.437 18 V N 3.019 122.790 119.914 -0.239 0.000 2.364 18 V HA 0.217 4.337 4.120 0.000 0.000 0.272 18 V C 0.595 176.481 176.094 -0.347 0.000 1.036 18 V CA -0.245 61.830 62.300 -0.376 0.000 0.880 18 V CB 1.314 32.706 31.823 -0.718 0.000 0.991 18 V HN 0.471 nan 8.190 nan 0.000 0.460 19 T N 4.621 119.003 114.554 -0.286 0.000 2.859 19 T HA 0.580 4.930 4.350 0.000 0.000 0.281 19 T C -0.520 173.998 174.700 -0.304 0.000 1.005 19 T CA -0.309 61.623 62.100 -0.280 0.000 1.025 19 T CB 1.932 70.695 68.868 -0.176 0.000 0.977 19 T HN 0.346 nan 8.240 nan 0.000 0.458 20 V N 2.327 121.986 119.914 -0.425 0.000 2.540 20 V HA 0.804 4.924 4.120 0.000 0.000 0.302 20 V C -0.383 175.616 176.094 -0.159 0.000 1.035 20 V CA -0.556 61.546 62.300 -0.330 0.000 0.873 20 V CB 1.519 33.023 31.823 -0.532 0.000 0.992 20 V HN 1.090 nan 8.190 nan 0.000 0.428 21 A N 7.364 130.191 122.820 0.012 0.000 2.356 21 A HA 0.965 5.285 4.320 0.000 0.000 0.323 21 A C -2.884 174.699 177.584 -0.002 0.000 1.119 21 A CA -2.055 50.012 52.037 0.050 0.000 0.790 21 A CB 1.647 20.625 19.000 -0.036 0.000 1.273 21 A HN 0.636 nan 8.150 nan 0.000 0.452 22 P HA 0.045 nan 4.420 nan 0.000 0.265 22 P C 0.624 177.714 177.300 -0.351 0.000 1.187 22 P CA 0.854 63.469 63.100 -0.807 0.000 0.766 22 P CB 0.954 31.752 31.700 -1.504 0.000 0.820 23 S N 1.325 116.922 115.700 -0.172 0.000 2.784 23 S HA 0.147 4.617 4.470 0.000 0.000 0.266 23 S C 0.210 174.853 174.600 0.073 0.000 1.079 23 S CA -0.122 58.064 58.200 -0.024 0.000 0.989 23 S CB 0.007 63.214 63.200 0.013 0.000 0.926 23 S HN 0.557 nan 8.310 nan 0.000 0.497 24 N N -0.803 117.992 118.700 0.158 0.000 2.636 24 N HA 0.366 5.106 4.740 0.000 0.000 0.261 24 N C -2.379 173.244 175.510 0.188 0.000 1.195 24 N CA -0.387 52.765 53.050 0.171 0.000 0.902 24 N CB 1.601 40.148 38.487 0.100 0.000 1.627 24 N HN 0.140 nan 8.380 nan 0.000 0.491 25 F N 2.538 122.448 119.950 -0.067 0.000 2.566 25 F HA 0.527 5.054 4.527 -0.000 0.000 0.352 25 F C -0.945 174.766 175.800 -0.148 0.000 1.534 25 F CA -0.689 57.162 58.000 -0.249 0.000 1.097 25 F CB -0.041 38.653 39.000 -0.510 0.000 1.488 25 F HN 0.503 nan 8.300 nan 0.000 0.562 26 A N 1.342 124.245 122.820 0.137 0.000 2.301 26 A HA 0.513 4.833 4.320 0.000 0.000 0.312 26 A C 0.608 178.209 177.584 0.029 0.000 1.182 26 A CA -0.142 51.911 52.037 0.027 0.000 0.826 26 A CB 0.028 19.045 19.000 0.028 0.000 1.134 26 A HN 0.664 nan 8.150 nan 0.000 0.501 27 N N 0.712 119.391 118.700 -0.036 0.000 2.735 27 N HA -0.204 4.536 4.740 0.000 0.000 0.248 27 N C 0.816 176.330 175.510 0.007 0.000 1.083 27 N CA 1.079 54.115 53.050 -0.023 0.000 0.703 27 N CB -1.152 37.336 38.487 0.003 0.000 1.005 27 N HN 1.994 nan 8.380 nan 0.000 0.550 28 G N -1.874 106.922 108.800 -0.008 0.000 2.166 28 G HA2 -0.320 3.640 3.960 0.000 0.000 0.260 28 G HA3 -0.320 3.640 3.960 0.000 0.000 0.260 28 G C 0.025 175.082 174.900 0.262 0.000 0.986 28 G CA 0.441 45.611 45.100 0.117 0.000 0.683 28 G HN 0.465 nan 8.290 nan 0.000 0.527 29 V N 0.887 120.947 119.914 0.243 0.000 2.313 29 V HA 0.747 4.867 4.120 0.000 0.000 0.278 29 V C 0.659 176.772 176.094 0.033 0.000 1.017 29 V CA -0.469 61.911 62.300 0.133 0.000 0.823 29 V CB 1.232 33.112 31.823 0.095 0.000 1.010 29 V HN 0.985 nan 8.190 nan 0.000 0.443 30 A N 4.359 126.995 122.820 -0.308 0.000 2.363 30 A HA 0.678 4.998 4.320 0.000 0.000 0.270 30 A C -0.024 177.401 177.584 -0.266 0.000 1.121 30 A CA -0.269 51.291 52.037 -0.795 0.000 0.800 30 A CB 0.547 18.723 19.000 -1.373 0.000 1.052 30 A HN 0.873 nan 8.150 nan 0.000 0.493 31 E N 2.487 122.567 120.200 -0.201 0.000 2.266 31 E HA 0.475 4.825 4.350 0.000 0.000 0.268 31 E C -1.632 175.001 176.600 0.055 0.000 0.879 31 E CA -0.582 55.867 56.400 0.082 0.000 0.762 31 E CB 1.235 30.995 29.700 0.100 0.000 1.199 31 E HN 0.743 nan 8.360 nan 0.000 0.422 32 W N 4.980 126.368 121.300 0.147 0.000 2.785 32 W HA 0.508 5.168 4.660 -0.000 0.000 0.333 32 W C -0.698 175.832 176.519 0.018 0.000 1.062 32 W CA -0.790 56.593 57.345 0.063 0.000 1.233 32 W CB 1.786 31.281 29.460 0.058 0.000 1.413 32 W HN 0.383 nan 8.180 nan 0.000 0.489 33 I N 2.000 122.683 120.570 0.189 0.000 2.730 33 I HA 0.174 4.344 4.170 0.000 0.000 0.298 33 I C 0.524 176.671 176.117 0.051 0.000 1.089 33 I CA -0.794 60.572 61.300 0.110 0.000 1.041 33 I CB 1.799 39.845 38.000 0.076 0.000 1.235 33 I HN 0.301 nan 8.210 nan 0.000 0.423 34 S N 3.098 118.827 115.700 0.048 0.000 2.645 34 S HA 0.442 4.912 4.470 0.000 0.000 0.266 34 S C 0.310 174.914 174.600 0.006 0.000 1.258 34 S CA -0.412 57.785 58.200 -0.005 0.000 0.990 34 S CB 1.596 64.800 63.200 0.007 0.000 0.967 34 S HN 0.606 nan 8.310 nan 0.000 0.556 35 S N 0.918 116.607 115.700 -0.018 0.000 2.617 35 S HA 0.402 4.872 4.470 0.000 0.000 0.259 35 S C 0.412 175.012 174.600 -0.001 0.000 1.301 35 S CA -0.174 58.018 58.200 -0.012 0.000 0.984 35 S CB -0.670 62.515 63.200 -0.026 0.000 0.954 35 S HN 0.866 nan 8.310 nan 0.000 0.572 36 N N -0.463 118.234 118.700 -0.004 0.000 6.802 36 N HA -0.179 4.561 4.740 0.000 0.000 0.414 36 N C -0.803 174.707 175.510 0.001 0.000 0.936 36 N CA 0.757 53.805 53.050 -0.003 0.000 1.204 36 N CB -1.245 37.240 38.487 -0.004 0.000 0.839 36 N HN 0.656 nan 8.380 nan 0.000 0.278 37 S N 0.933 116.631 115.700 -0.003 0.000 2.931 37 S HA -0.123 4.347 4.470 0.000 0.000 0.342 37 S C 1.509 176.108 174.600 -0.001 0.000 1.220 37 S CA 0.471 58.668 58.200 -0.005 0.000 1.045 37 S CB 0.738 63.931 63.200 -0.012 0.000 0.758 37 S HN 0.541 nan 8.310 nan 0.000 0.508 38 R N 3.746 124.248 120.500 0.003 0.000 2.127 38 R HA -0.123 4.217 4.340 0.000 0.000 0.238 38 R C 2.279 178.578 176.300 -0.002 0.000 1.134 38 R CA 2.158 58.263 56.100 0.008 0.000 0.975 38 R CB -0.990 29.318 30.300 0.013 0.000 0.865 38 R HN 0.737 nan 8.270 nan 0.000 0.447 39 S N -0.565 115.129 115.700 -0.010 0.000 2.442 39 S HA -0.136 4.334 4.470 0.000 0.000 0.236 39 S C 1.327 175.897 174.600 -0.050 0.000 1.007 39 S CA 1.029 59.216 58.200 -0.022 0.000 0.965 39 S CB -0.152 63.036 63.200 -0.020 0.000 0.773 39 S HN 0.570 nan 8.310 nan 0.000 0.504 40 Q N 0.542 120.312 119.800 -0.049 0.000 2.179 40 Q HA 0.521 4.861 4.340 0.000 0.000 0.213 40 Q C 0.224 176.184 176.000 -0.066 0.000 0.833 40 Q CA -0.077 55.678 55.803 -0.081 0.000 0.990 40 Q CB 0.887 29.587 28.738 -0.064 0.000 1.132 40 Q HN 0.646 nan 8.270 nan 0.000 0.493 41 A N 0.347 123.150 122.820 -0.028 0.000 2.286 41 A HA 0.457 4.777 4.320 0.000 0.000 0.286 41 A C -0.975 176.619 177.584 0.017 0.000 1.097 41 A CA -0.327 51.736 52.037 0.043 0.000 0.821 41 A CB 0.292 19.324 19.000 0.054 0.000 1.076 41 A HN 0.166 nan 8.150 nan 0.000 0.490 42 Y N 0.547 120.812 120.300 -0.058 0.000 2.304 42 Y HA 0.465 5.015 4.550 0.000 0.000 0.327 42 Y C 0.695 176.582 175.900 -0.022 0.000 1.209 42 Y CA 0.422 58.487 58.100 -0.059 0.000 1.299 42 Y CB 1.059 39.472 38.460 -0.077 0.000 1.249 42 Y HN 0.671 nan 8.280 nan 0.000 0.519 43 K N 1.688 122.168 120.400 0.132 0.000 2.422 43 K HA 0.792 5.112 4.320 0.000 0.000 0.251 43 K C -2.178 174.521 176.600 0.166 0.000 0.933 43 K CA -0.647 55.724 56.287 0.140 0.000 0.798 43 K CB 1.616 34.178 32.500 0.103 0.000 1.238 43 K HN 0.494 nan 8.250 nan 0.000 0.428 44 V N 2.545 122.604 119.914 0.243 0.000 2.686 44 V HA 0.462 4.582 4.120 0.000 0.000 0.306 44 V C -0.646 175.704 176.094 0.426 0.000 1.065 44 V CA -0.698 61.766 62.300 0.273 0.000 0.894 44 V CB 1.861 33.808 31.823 0.206 0.000 1.004 44 V HN 1.026 nan 8.190 nan 0.000 0.424 45 T N 0.392 115.147 114.554 0.334 0.000 2.906 45 T HA 0.807 5.157 4.350 0.000 0.000 0.295 45 T C -0.877 174.009 174.700 0.309 0.000 1.075 45 T CA -0.776 61.528 62.100 0.340 0.000 1.005 45 T CB 1.904 70.899 68.868 0.211 0.000 1.136 45 T HN 0.966 nan 8.240 nan 0.000 0.498 46 C N 2.048 121.523 119.300 0.293 0.000 3.171 46 C HA 0.913 5.373 4.460 0.000 0.000 0.336 46 C C -1.114 173.963 174.990 0.145 0.000 1.198 46 C CA 0.311 59.473 59.018 0.240 0.000 1.319 46 C CB 0.727 28.665 27.740 0.329 0.000 1.682 46 C HN 1.621 nan 8.230 nan 0.000 0.497 47 S N 3.125 118.907 115.700 0.136 0.000 2.567 47 S HA 0.860 5.330 4.470 0.000 0.000 0.270 47 S C -1.442 173.156 174.600 -0.004 0.000 1.152 47 S CA -0.530 57.714 58.200 0.074 0.000 0.835 47 S CB 1.090 64.329 63.200 0.066 0.000 1.115 47 S HN 1.665 nan 8.310 nan 0.000 0.459 48 V N 0.398 120.251 119.914 -0.102 0.000 2.876 48 V HA 0.947 5.067 4.120 0.000 0.000 0.312 48 V C -0.372 175.613 176.094 -0.182 0.000 1.085 48 V CA -1.018 61.096 62.300 -0.310 0.000 0.945 48 V CB 1.497 33.000 31.823 -0.534 0.000 1.017 48 V HN 1.339 nan 8.190 nan 0.000 0.428 49 R N 1.368 121.755 120.500 -0.189 0.000 2.716 49 R HA 0.646 4.986 4.340 0.000 0.000 0.271 49 R C -1.419 174.815 176.300 -0.110 0.000 1.028 49 R CA -0.991 55.042 56.100 -0.113 0.000 0.883 49 R CB 1.847 32.107 30.300 -0.066 0.000 1.250 49 R HN 0.521 nan 8.270 nan 0.000 0.465 50 Q N 1.333 121.085 119.800 -0.080 0.000 2.472 50 Q HA 0.146 4.486 4.340 0.000 0.000 0.227 50 Q C 0.440 176.410 176.000 -0.050 0.000 1.156 50 Q CA 0.220 55.981 55.803 -0.070 0.000 0.924 50 Q CB 1.110 29.811 28.738 -0.062 0.000 1.354 50 Q HN 0.780 nan 8.270 nan 0.000 0.525 51 S N 1.296 116.970 115.700 -0.044 0.000 2.423 51 S HA -0.031 4.439 4.470 0.000 0.000 0.231 51 S C 0.794 175.383 174.600 -0.019 0.000 1.014 51 S CA 0.685 58.870 58.200 -0.025 0.000 0.965 51 S CB -0.097 63.095 63.200 -0.014 0.000 0.785 51 S HN 0.625 nan 8.310 nan 0.000 0.495 52 S N -1.108 114.577 115.700 -0.024 0.000 2.727 52 S HA 0.771 5.241 4.470 0.000 0.000 0.278 52 S C 0.835 175.417 174.600 -0.029 0.000 1.186 52 S CA -0.342 57.847 58.200 -0.018 0.000 0.836 52 S CB 0.663 63.860 63.200 -0.006 0.000 1.186 52 S HN 0.563 nan 8.310 nan 0.000 0.499 53 A N 0.575 123.383 122.820 -0.021 0.000 1.908 53 A HA -0.049 4.271 4.320 0.000 0.000 0.218 53 A C 1.965 179.512 177.584 -0.061 0.000 1.181 53 A CA 1.821 53.840 52.037 -0.030 0.000 0.627 53 A CB -0.971 18.024 19.000 -0.009 0.000 0.818 53 A HN 0.782 nan 8.150 nan 0.000 0.445 54 Q N -0.949 118.821 119.800 -0.051 0.000 2.319 54 Q HA 0.144 4.484 4.340 0.000 0.000 0.209 54 Q C -0.613 175.317 176.000 -0.117 0.000 0.884 54 Q CA -0.144 55.593 55.803 -0.111 0.000 0.938 54 Q CB 0.339 29.078 28.738 0.002 0.000 1.098 54 Q HN 0.508 nan 8.270 nan 0.000 0.517 55 N N 1.069 119.731 118.700 -0.062 0.000 2.319 55 N HA 0.374 5.114 4.740 0.000 0.000 0.305 55 N C -0.852 174.628 175.510 -0.051 0.000 1.103 55 N CA -0.387 52.637 53.050 -0.043 0.000 0.815 55 N CB 1.761 40.245 38.487 -0.005 0.000 1.288 55 N HN -0.029 nan 8.380 nan 0.000 0.493 56 R N 0.860 121.334 120.500 -0.044 0.000 2.589 56 R HA 0.449 4.789 4.340 0.000 0.000 0.293 56 R C -0.451 175.823 176.300 -0.044 0.000 0.963 56 R CA -0.676 55.379 56.100 -0.075 0.000 0.905 56 R CB 2.279 32.522 30.300 -0.095 0.000 1.144 56 R HN 0.424 nan 8.270 nan 0.000 0.459 57 K N 2.401 122.742 120.400 -0.098 0.000 2.471 57 K HA 0.308 4.628 4.320 0.000 0.000 0.252 57 K C -1.600 174.952 176.600 -0.081 0.000 0.938 57 K CA -0.566 55.709 56.287 -0.020 0.000 0.796 57 K CB 1.198 33.698 32.500 -0.000 0.000 1.161 57 K HN 0.411 nan 8.250 nan 0.000 0.425 58 Y N 1.178 121.488 120.300 0.018 0.000 2.342 58 Y HA 0.292 4.842 4.550 0.000 0.000 0.334 58 Y C 0.133 176.051 175.900 0.030 0.000 1.067 58 Y CA -0.275 57.840 58.100 0.025 0.000 1.128 58 Y CB 2.272 40.744 38.460 0.020 0.000 1.200 58 Y HN 0.382 nan 8.280 nan 0.000 0.464 59 T N 5.536 120.197 114.554 0.178 0.000 2.815 59 T HA 0.620 4.970 4.350 0.000 0.000 0.289 59 T C -0.536 174.250 174.700 0.144 0.000 1.000 59 T CA -0.499 61.679 62.100 0.130 0.000 0.958 59 T CB 0.246 69.168 68.868 0.089 0.000 0.944 59 T HN 0.367 nan 8.240 nan 0.000 0.442 60 I N 3.078 123.724 120.570 0.127 0.000 2.509 60 I HA 0.534 4.704 4.170 0.000 0.000 0.293 60 I C -0.226 175.959 176.117 0.114 0.000 1.020 60 I CA -0.946 60.428 61.300 0.122 0.000 1.088 60 I CB 2.133 40.186 38.000 0.089 0.000 1.267 60 I HN 0.286 nan 8.210 nan 0.000 0.430 61 K N 4.745 125.224 120.400 0.131 0.000 2.422 61 K HA 0.806 5.126 4.320 0.000 0.000 0.251 61 K C -1.588 175.093 176.600 0.135 0.000 0.933 61 K CA -0.804 55.563 56.287 0.135 0.000 0.798 61 K CB 3.289 35.878 32.500 0.149 0.000 1.238 61 K HN 0.236 nan 8.250 nan 0.000 0.428 62 V N 1.731 121.717 119.914 0.119 0.000 2.841 62 V HA 0.357 4.477 4.120 0.000 0.000 0.310 62 V C -1.007 175.117 176.094 0.049 0.000 1.090 62 V CA -0.859 61.499 62.300 0.097 0.000 0.930 62 V CB 2.169 34.044 31.823 0.086 0.000 1.014 62 V HN 0.749 nan 8.190 nan 0.000 0.425 63 E N 2.267 122.465 120.200 -0.004 0.000 2.218 63 E HA 0.589 4.939 4.350 0.000 0.000 0.263 63 E C -1.605 174.859 176.600 -0.227 0.000 0.879 63 E CA -0.547 55.747 56.400 -0.176 0.000 0.762 63 E CB 2.666 32.253 29.700 -0.190 0.000 1.166 63 E HN 0.421 nan 8.360 nan 0.000 0.415 64 V N 5.366 125.104 119.914 -0.294 0.000 2.357 64 V HA 0.370 4.490 4.120 0.000 0.000 0.284 64 V C -2.077 173.721 176.094 -0.493 0.000 1.018 64 V CA -1.652 60.392 62.300 -0.427 0.000 0.841 64 V CB 1.265 33.002 31.823 -0.144 0.000 0.991 64 V HN 0.558 nan 8.190 nan 0.000 0.437 65 P HA 0.410 nan 4.420 nan 0.000 0.285 65 P C -1.301 175.619 177.300 -0.633 0.000 1.269 65 P CA -0.953 61.799 63.100 -0.579 0.000 0.844 65 P CB 1.874 33.270 31.700 -0.506 0.000 1.094 66 K N 2.094 122.004 120.400 -0.816 0.000 2.354 66 K HA 0.288 4.608 4.320 0.000 0.000 0.257 66 K C -0.948 175.307 176.600 -0.575 0.000 1.062 66 K CA -0.781 54.940 56.287 -0.942 0.000 0.971 66 K CB -0.498 30.797 32.500 -2.009 0.000 1.305 66 K HN 0.116 nan 8.250 nan 0.000 0.449 67 V N 3.535 123.237 119.914 -0.354 0.000 2.599 67 V HA 0.426 4.546 4.120 0.000 0.000 0.300 67 V C 0.335 176.318 176.094 -0.185 0.000 1.034 67 V CA 0.756 62.923 62.300 -0.222 0.000 1.115 67 V CB 0.237 31.981 31.823 -0.132 0.000 0.934 67 V HN 0.909 nan 8.190 nan 0.000 0.485 68 A N 4.291 127.023 122.820 -0.147 0.000 2.599 68 A HA 0.780 5.100 4.320 0.000 0.000 0.290 68 A C -0.503 177.040 177.584 -0.069 0.000 1.101 68 A CA -0.626 51.350 52.037 -0.102 0.000 0.674 68 A CB 1.835 20.768 19.000 -0.112 0.000 1.277 68 A HN 0.581 nan 8.150 nan 0.000 0.419 69 T N 1.549 116.076 114.554 -0.045 0.000 2.771 69 T HA 0.515 4.865 4.350 0.000 0.000 0.281 69 T C -0.306 174.381 174.700 -0.022 0.000 0.982 69 T CA -0.148 61.933 62.100 -0.031 0.000 0.978 69 T CB 1.145 69.999 68.868 -0.022 0.000 0.930 69 T HN 0.628 nan 8.240 nan 0.000 0.447 70 Q N 2.088 121.877 119.800 -0.018 0.000 2.241 70 Q HA 0.492 4.832 4.340 0.000 0.000 0.254 70 Q C -1.128 174.869 176.000 -0.005 0.000 0.917 70 Q CA -0.443 55.354 55.803 -0.009 0.000 0.919 70 Q CB 0.906 29.640 28.738 -0.007 0.000 1.237 70 Q HN 0.554 nan 8.270 nan 0.000 0.434 71 T N 3.086 117.640 114.554 -0.001 0.000 2.847 71 T HA 0.485 4.835 4.350 0.000 0.000 0.291 71 T C -1.256 173.446 174.700 0.003 0.000 0.998 71 T CA -0.451 61.649 62.100 0.000 0.000 0.967 71 T CB 1.198 70.066 68.868 0.000 0.000 0.954 71 T HN 0.376 nan 8.240 nan 0.000 0.441 72 V N 2.122 122.038 119.914 0.003 0.000 2.569 72 V HA 0.667 4.787 4.120 0.000 0.000 0.301 72 V C 0.941 177.037 176.094 0.003 0.000 1.044 72 V CA -0.405 61.898 62.300 0.004 0.000 0.874 72 V CB 1.451 33.277 31.823 0.005 0.000 1.002 72 V HN 1.154 nan 8.190 nan 0.000 0.424 73 G N 3.318 112.120 108.800 0.004 0.000 2.203 73 G HA2 0.030 3.990 3.960 0.000 0.000 0.263 73 G HA3 0.030 3.990 3.960 0.000 0.000 0.263 73 G C 1.227 176.129 174.900 0.002 0.000 1.012 73 G CA 0.956 46.058 45.100 0.003 0.000 0.749 73 G HN 2.436 nan 8.290 nan 0.000 0.512 74 G N -3.154 105.647 108.800 0.002 0.000 2.179 74 G HA2 -0.040 3.920 3.960 0.000 0.000 0.260 74 G HA3 -0.040 3.920 3.960 0.000 0.000 0.260 74 G C 0.359 175.259 174.900 0.000 0.000 0.977 74 G CA 0.533 45.633 45.100 0.001 0.000 0.641 74 G HN 1.669 nan 8.290 nan 0.000 0.533 75 V N 2.237 122.151 119.914 0.000 0.000 2.350 75 V HA 0.514 4.634 4.120 0.000 0.000 0.276 75 V C 0.383 176.476 176.094 -0.001 0.000 1.028 75 V CA -0.212 62.087 62.300 -0.000 0.000 0.860 75 V CB 1.311 33.134 31.823 0.000 0.000 0.990 75 V HN 0.536 nan 8.190 nan 0.000 0.453 76 E N 6.365 126.563 120.200 -0.003 0.000 2.166 76 E HA 0.743 5.093 4.350 0.000 0.000 0.275 76 E C -1.365 175.231 176.600 -0.007 0.000 0.941 76 E CA -0.783 55.614 56.400 -0.005 0.000 0.784 76 E CB 2.048 31.744 29.700 -0.006 0.000 1.115 76 E HN 0.502 nan 8.360 nan 0.000 0.399 77 L N 3.023 124.241 121.223 -0.008 0.000 2.354 77 L HA 0.509 4.849 4.340 0.000 0.000 0.269 77 L C -2.426 174.434 176.870 -0.017 0.000 1.005 77 L CA -2.732 52.102 54.840 -0.010 0.000 0.819 77 L CB 2.257 44.311 42.059 -0.008 0.000 1.311 77 L HN 0.443 nan 8.230 nan 0.000 0.423 78 P HA 0.244 nan 4.420 nan 0.000 0.287 78 P C -0.925 176.354 177.300 -0.034 0.000 1.281 78 P CA -0.245 62.838 63.100 -0.028 0.000 0.781 78 P CB 1.296 32.981 31.700 -0.025 0.000 0.903 79 V N 0.306 120.191 119.914 -0.049 0.000 3.076 79 V HA 0.968 5.088 4.120 0.000 0.000 0.311 79 V C -1.188 174.847 176.094 -0.098 0.000 1.346 79 V CA -1.670 60.596 62.300 -0.057 0.000 1.056 79 V CB 1.529 33.328 31.823 -0.039 0.000 1.093 79 V HN 0.412 nan 8.190 nan 0.000 0.468 80 A N -0.413 122.341 122.820 -0.110 0.000 2.304 80 A HA 0.880 5.200 4.320 0.000 0.000 0.314 80 A C 0.986 178.465 177.584 -0.174 0.000 1.187 80 A CA -0.061 51.862 52.037 -0.190 0.000 0.810 80 A CB 1.131 20.020 19.000 -0.185 0.000 1.183 80 A HN 2.094 nan 8.150 nan 0.000 0.487 81 A N 3.212 125.864 122.820 -0.279 0.000 1.908 81 A HA 0.185 4.505 4.320 0.000 0.000 0.218 81 A C 0.876 178.442 177.584 -0.030 0.000 1.181 81 A CA 1.742 53.669 52.037 -0.182 0.000 0.627 81 A CB -0.377 18.453 19.000 -0.283 0.000 0.818 81 A HN 1.445 nan 8.150 nan 0.000 0.445 82 W N -3.848 117.437 121.300 -0.025 0.000 2.881 82 W HA 0.720 5.380 4.660 -0.000 0.000 0.380 82 W C -1.128 175.351 176.519 -0.066 0.000 1.170 82 W CA -1.136 56.202 57.345 -0.012 0.000 1.171 82 W CB 0.433 29.897 29.460 0.006 0.000 1.464 82 W HN -0.079 nan 8.180 nan 0.000 0.574 83 R N 0.877 121.599 120.500 0.371 0.000 2.725 83 R HA 0.503 4.843 4.340 0.000 0.000 0.277 83 R C -0.875 175.477 176.300 0.085 0.000 0.987 83 R CA -0.763 55.352 56.100 0.025 0.000 0.901 83 R CB 2.599 32.674 30.300 -0.375 0.000 1.207 83 R HN 0.418 nan 8.270 nan 0.000 0.463 84 S N 1.690 117.366 115.700 -0.041 0.000 2.462 84 S HA 0.496 4.966 4.470 0.000 0.000 0.294 84 S C -1.320 173.155 174.600 -0.209 0.000 1.144 84 S CA -0.448 57.769 58.200 0.028 0.000 1.088 84 S CB 0.409 63.683 63.200 0.123 0.000 1.009 84 S HN 0.397 nan 8.310 nan 0.000 0.484 85 Y N 3.584 123.928 120.300 0.072 0.000 2.352 85 Y HA 0.611 5.161 4.550 0.000 0.000 0.339 85 Y C -0.214 175.717 175.900 0.051 0.000 0.992 85 Y CA -1.006 57.128 58.100 0.058 0.000 1.100 85 Y CB 1.488 39.979 38.460 0.051 0.000 1.192 85 Y HN 0.567 nan 8.280 nan 0.000 0.458 86 L N 4.876 126.206 121.223 0.179 0.000 2.313 86 L HA 0.598 4.938 4.340 0.000 0.000 0.283 86 L C -1.346 175.600 176.870 0.127 0.000 1.013 86 L CA -0.525 54.391 54.840 0.126 0.000 0.816 86 L CB 0.938 43.050 42.059 0.088 0.000 1.236 86 L HN 0.593 nan 8.230 nan 0.000 0.419 87 N N 7.065 125.827 118.700 0.103 0.000 2.461 87 N HA 0.553 5.293 4.740 0.000 0.000 0.284 87 N C -1.276 174.276 175.510 0.070 0.000 1.049 87 N CA -0.315 52.789 53.050 0.091 0.000 0.889 87 N CB 1.925 40.461 38.487 0.082 0.000 1.365 87 N HN 0.729 nan 8.380 nan 0.000 0.499 88 M N -0.349 119.293 119.600 0.069 0.000 2.464 88 M HA 0.613 5.093 4.480 0.000 0.000 0.308 88 M C -0.966 175.375 176.300 0.069 0.000 1.127 88 M CA -0.670 54.664 55.300 0.058 0.000 0.913 88 M CB 2.852 35.478 32.600 0.043 0.000 1.689 88 M HN 0.011 nan 8.290 nan 0.000 0.445 89 E N 2.649 122.887 120.200 0.063 0.000 2.224 89 E HA 0.577 4.927 4.350 0.000 0.000 0.265 89 E C -1.896 174.751 176.600 0.077 0.000 0.878 89 E CA -0.907 55.540 56.400 0.078 0.000 0.759 89 E CB 3.276 33.014 29.700 0.063 0.000 1.164 89 E HN 0.637 nan 8.360 nan 0.000 0.414 90 L N 2.403 123.695 121.223 0.116 0.000 2.343 90 L HA 0.379 4.720 4.340 0.000 0.000 0.278 90 L C -0.885 176.079 176.870 0.156 0.000 0.996 90 L CA -0.094 54.809 54.840 0.106 0.000 0.831 90 L CB 1.803 43.897 42.059 0.058 0.000 1.232 90 L HN 0.335 nan 8.230 nan 0.000 0.413 91 T N 6.716 121.332 114.554 0.102 0.000 2.767 91 T HA 0.647 4.997 4.350 0.000 0.000 0.284 91 T C -0.191 174.564 174.700 0.092 0.000 0.973 91 T CA -0.027 62.129 62.100 0.094 0.000 0.996 91 T CB 0.569 69.473 68.868 0.060 0.000 0.927 91 T HN 0.430 nan 8.240 nan 0.000 0.456 92 I N 5.141 125.772 120.570 0.102 0.000 2.468 92 I HA 0.321 4.491 4.170 0.000 0.000 0.285 92 I C -2.511 173.636 176.117 0.049 0.000 1.039 92 I CA -2.706 58.648 61.300 0.089 0.000 1.074 92 I CB 2.427 40.504 38.000 0.128 0.000 1.228 92 I HN 0.308 nan 8.210 nan 0.000 0.436 93 P HA 0.087 nan 4.420 nan 0.000 0.269 93 P C 1.126 178.365 177.300 -0.103 0.000 1.209 93 P CA -0.181 62.922 63.100 0.006 0.000 0.776 93 P CB 0.576 32.375 31.700 0.166 0.000 0.876 94 I N -2.190 118.176 120.570 -0.339 0.000 3.241 94 I HA -0.103 4.067 4.170 0.000 0.000 0.280 94 I C 0.489 176.380 176.117 -0.376 0.000 1.320 94 I CA 1.256 62.334 61.300 -0.370 0.000 1.413 94 I CB -0.744 36.996 38.000 -0.433 0.000 1.060 94 I HN 0.093 nan 8.210 nan 0.000 0.500 95 F N 2.319 122.280 119.950 0.018 0.000 2.789 95 F HA 0.402 4.929 4.527 -0.000 0.000 0.300 95 F C 1.825 177.635 175.800 0.017 0.000 1.132 95 F CA -0.231 57.778 58.000 0.015 0.000 1.404 95 F CB -0.584 38.424 39.000 0.012 0.000 1.114 95 F HN 0.031 nan 8.300 nan 0.000 0.584 96 A N 1.162 124.065 122.820 0.139 0.000 2.454 96 A HA 0.407 4.727 4.320 0.000 0.000 0.260 96 A C 0.811 178.436 177.584 0.069 0.000 1.106 96 A CA -0.037 52.059 52.037 0.098 0.000 0.780 96 A CB -0.423 18.622 19.000 0.075 0.000 1.044 96 A HN 0.304 nan 8.150 nan 0.000 0.498 97 T N 0.799 115.391 114.554 0.063 0.000 2.770 97 T HA 0.195 4.545 4.350 0.000 0.000 0.281 97 T C 0.989 175.710 174.700 0.036 0.000 0.981 97 T CA -0.124 62.004 62.100 0.047 0.000 0.955 97 T CB 0.312 69.206 68.868 0.043 0.000 1.060 97 T HN 0.474 nan 8.240 nan 0.000 0.531 98 N N 0.171 118.888 118.700 0.028 0.000 2.223 98 N HA -0.036 4.704 4.740 0.000 0.000 0.185 98 N C 2.153 177.672 175.510 0.015 0.000 1.016 98 N CA 1.186 54.249 53.050 0.021 0.000 0.863 98 N CB -0.637 37.861 38.487 0.018 0.000 0.983 98 N HN 0.569 nan 8.380 nan 0.000 0.429 99 S N 0.549 116.259 115.700 0.016 0.000 2.368 99 S HA -0.103 4.367 4.470 0.000 0.000 0.225 99 S C 1.156 175.763 174.600 0.011 0.000 1.030 99 S CA 1.052 59.258 58.200 0.011 0.000 0.999 99 S CB -0.250 62.958 63.200 0.013 0.000 0.844 99 S HN 0.367 nan 8.310 nan 0.000 0.459 100 D N 0.926 121.338 120.400 0.020 0.000 2.117 100 D HA -0.065 4.575 4.640 0.000 0.000 0.197 100 D C 2.055 178.364 176.300 0.014 0.000 0.987 100 D CA 0.886 54.899 54.000 0.022 0.000 0.829 100 D CB -0.542 40.281 40.800 0.039 0.000 0.961 100 D HN 0.367 nan 8.370 nan 0.000 0.460 101 C N 0.897 120.205 119.300 0.013 0.000 2.422 101 C HA -0.061 4.399 4.460 0.000 0.000 0.279 101 C C 2.587 177.565 174.990 -0.021 0.000 1.305 101 C CA 0.279 59.296 59.018 -0.002 0.000 1.757 101 C CB -0.779 26.964 27.740 0.006 0.000 1.962 101 C HN 0.395 nan 8.230 nan 0.000 0.499 102 E N 0.288 120.479 120.200 -0.014 0.000 2.106 102 E HA -0.195 4.155 4.350 0.000 0.000 0.192 102 E C 1.978 178.564 176.600 -0.023 0.000 0.984 102 E CA 0.800 57.187 56.400 -0.022 0.000 0.806 102 E CB -0.173 29.518 29.700 -0.014 0.000 0.750 102 E HN 0.493 nan 8.360 nan 0.000 0.458 103 L N 0.844 122.058 121.223 -0.014 0.000 2.056 103 L HA -0.137 4.203 4.340 0.000 0.000 0.207 103 L C 1.991 178.850 176.870 -0.019 0.000 1.078 103 L CA 1.395 56.227 54.840 -0.013 0.000 0.749 103 L CB -0.124 41.932 42.059 -0.004 0.000 0.901 103 L HN 0.128 nan 8.230 nan 0.000 0.433 104 I N -1.769 118.789 120.570 -0.020 0.000 2.226 104 I HA -0.288 3.882 4.170 0.000 0.000 0.245 104 I C 2.264 178.353 176.117 -0.046 0.000 1.100 104 I CA 1.058 62.341 61.300 -0.028 0.000 1.374 104 I CB -0.346 37.636 38.000 -0.029 0.000 1.057 104 I HN 0.063 nan 8.210 nan 0.000 0.413 105 V N 0.836 120.716 119.914 -0.057 0.000 2.427 105 V HA -0.238 3.882 4.120 0.000 0.000 0.248 105 V C 2.377 178.439 176.094 -0.053 0.000 1.051 105 V CA 1.666 63.924 62.300 -0.070 0.000 1.048 105 V CB -0.627 31.149 31.823 -0.080 0.000 0.666 105 V HN 0.386 nan 8.190 nan 0.000 0.456 106 K N 0.331 120.707 120.400 -0.040 0.000 2.148 106 K HA -0.077 4.243 4.320 0.000 0.000 0.204 106 K C 2.281 178.864 176.600 -0.028 0.000 1.050 106 K CA 1.345 57.612 56.287 -0.032 0.000 0.942 106 K CB -0.333 32.152 32.500 -0.024 0.000 0.724 106 K HN 0.474 nan 8.250 nan 0.000 0.446 107 A N 1.405 124.209 122.820 -0.027 0.000 1.930 107 A HA -0.130 4.190 4.320 0.000 0.000 0.217 107 A C 2.121 179.690 177.584 -0.025 0.000 1.175 107 A CA 1.330 53.353 52.037 -0.022 0.000 0.627 107 A CB -0.381 18.608 19.000 -0.018 0.000 0.815 107 A HN 0.169 nan 8.150 nan 0.000 0.443 108 M N -1.012 118.568 119.600 -0.034 0.000 2.200 108 M HA -0.178 4.302 4.480 0.000 0.000 0.265 108 M C 2.368 178.648 176.300 -0.033 0.000 1.066 108 M CA 1.432 56.710 55.300 -0.035 0.000 1.127 108 M CB -0.371 32.199 32.600 -0.051 0.000 1.379 108 M HN 0.490 nan 8.290 nan 0.000 0.420 109 Q N -0.176 119.602 119.800 -0.037 0.000 2.123 109 Q HA -0.059 4.281 4.340 0.000 0.000 0.199 109 Q C 2.250 178.236 176.000 -0.024 0.000 0.966 109 Q CA 1.352 57.136 55.803 -0.033 0.000 0.845 109 Q CB -0.348 28.368 28.738 -0.037 0.000 0.907 109 Q HN 0.657 nan 8.270 nan 0.000 0.439 110 G N 1.308 110.094 108.800 -0.023 0.000 2.402 110 G HA2 -0.249 3.711 3.960 0.000 0.000 0.216 110 G HA3 -0.249 3.711 3.960 0.000 0.000 0.216 110 G C 1.418 176.308 174.900 -0.017 0.000 1.162 110 G CA 0.567 45.656 45.100 -0.019 0.000 0.777 110 G HN 0.264 nan 8.290 nan 0.000 0.539 111 L N 0.097 121.309 121.223 -0.017 0.000 2.079 111 L HA 0.068 4.408 4.340 0.000 0.000 0.210 111 L C 2.158 179.021 176.870 -0.013 0.000 1.081 111 L CA 1.557 56.388 54.840 -0.015 0.000 0.752 111 L CB -0.110 41.940 42.059 -0.014 0.000 0.896 111 L HN 0.203 nan 8.230 nan 0.000 0.433 112 L N -0.962 120.253 121.223 -0.013 0.000 2.640 112 L HA 0.141 4.481 4.340 0.000 0.000 0.230 112 L C 0.919 177.784 176.870 -0.008 0.000 1.123 112 L CA -0.262 54.573 54.840 -0.008 0.000 0.900 112 L CB -0.296 41.759 42.059 -0.007 0.000 1.146 112 L HN 0.094 nan 8.230 nan 0.000 0.484 113 K N 1.289 121.682 120.400 -0.011 0.000 2.436 113 K HA -0.021 4.299 4.320 0.000 0.000 0.275 113 K C -0.238 176.358 176.600 -0.007 0.000 0.999 113 K CA -0.349 55.932 56.287 -0.010 0.000 0.980 113 K CB 0.564 33.057 32.500 -0.012 0.000 0.919 113 K HN -0.067 nan 8.250 nan 0.000 0.484 114 D N 1.864 122.261 120.400 -0.004 0.000 2.488 114 D HA 0.033 4.673 4.640 0.000 0.000 0.238 114 D C 1.077 177.375 176.300 -0.003 0.000 1.138 114 D CA 1.753 55.752 54.000 -0.001 0.000 0.873 114 D CB 0.874 41.675 40.800 0.001 0.000 1.183 114 D HN 0.834 nan 8.370 nan 0.000 0.458 115 G N 2.552 111.352 108.800 -0.001 0.000 2.241 115 G HA2 -0.271 3.689 3.960 0.000 0.000 0.244 115 G HA3 -0.271 3.689 3.960 0.000 0.000 0.244 115 G C 0.591 175.485 174.900 -0.011 0.000 0.998 115 G CA -0.224 44.874 45.100 -0.003 0.000 0.621 115 G HN 0.517 nan 8.290 nan 0.000 0.519 116 N N 1.531 120.223 118.700 -0.013 0.000 2.467 116 N HA 0.425 5.165 4.740 0.000 0.000 0.262 116 N C -0.987 174.505 175.510 -0.029 0.000 1.234 116 N CA -1.310 51.727 53.050 -0.021 0.000 0.952 116 N CB 0.870 39.345 38.487 -0.019 0.000 1.158 116 N HN 0.013 nan 8.380 nan 0.000 0.463 117 P HA -0.166 nan 4.420 nan 0.000 0.216 117 P C 1.315 178.585 177.300 -0.050 0.000 1.167 117 P CA 1.429 64.489 63.100 -0.066 0.000 0.914 117 P CB 0.247 31.901 31.700 -0.076 0.000 0.793 118 I N -0.405 120.145 120.570 -0.032 0.000 2.163 118 I HA -0.122 4.048 4.170 0.000 0.000 0.240 118 I C -0.397 175.717 176.117 -0.005 0.000 1.081 118 I CA 1.704 62.994 61.300 -0.018 0.000 1.353 118 I CB -2.079 35.913 38.000 -0.012 0.000 1.054 118 I HN 0.077 nan 8.210 nan 0.000 0.407 119 P HA -0.080 nan 4.420 nan 0.000 0.220 119 P C 1.608 178.915 177.300 0.012 0.000 1.148 119 P CA 1.384 64.488 63.100 0.007 0.000 0.803 119 P CB 0.050 31.752 31.700 0.004 0.000 0.782 120 S N 0.289 115.992 115.700 0.006 0.000 2.368 120 S HA -0.031 4.439 4.470 0.000 0.000 0.224 120 S C 2.237 176.857 174.600 0.034 0.000 1.029 120 S CA 1.225 59.435 58.200 0.017 0.000 0.988 120 S CB -0.854 62.349 63.200 0.006 0.000 0.838 120 S HN 0.195 nan 8.310 nan 0.000 0.462 121 A N 1.710 124.544 122.820 0.023 0.000 1.858 121 A HA -0.037 4.283 4.320 0.000 0.000 0.216 121 A C 2.062 179.675 177.584 0.047 0.000 1.190 121 A CA 1.214 53.280 52.037 0.048 0.000 0.617 121 A CB -0.775 18.239 19.000 0.023 0.000 0.827 121 A HN 0.464 nan 8.150 nan 0.000 0.443 122 I N -0.070 120.519 120.570 0.032 0.000 2.163 122 I HA -0.302 3.868 4.170 0.000 0.000 0.243 122 I C 2.890 179.028 176.117 0.034 0.000 1.085 122 I CA 1.216 62.534 61.300 0.031 0.000 1.347 122 I CB -0.377 37.640 38.000 0.028 0.000 1.044 122 I HN 0.349 nan 8.210 nan 0.000 0.408 123 A N 0.426 123.267 122.820 0.036 0.000 2.125 123 A HA 0.030 4.350 4.320 0.000 0.000 0.219 123 A C 2.070 179.677 177.584 0.039 0.000 1.156 123 A CA 1.643 53.703 52.037 0.038 0.000 0.671 123 A CB -0.502 18.518 19.000 0.034 0.000 0.794 123 A HN 0.459 nan 8.150 nan 0.000 0.459 124 A N -1.263 121.584 122.820 0.044 0.000 2.535 124 A HA 0.374 4.694 4.320 0.000 0.000 0.273 124 A C 0.649 178.254 177.584 0.036 0.000 1.267 124 A CA 0.058 52.121 52.037 0.044 0.000 0.940 124 A CB -0.331 18.707 19.000 0.064 0.000 1.101 124 A HN 0.374 nan 8.150 nan 0.000 0.521 125 N N 0.058 118.775 118.700 0.029 0.000 2.725 125 N HA -0.138 4.602 4.740 0.000 0.000 0.249 125 N C -0.250 175.275 175.510 0.025 0.000 1.103 125 N CA 1.299 54.358 53.050 0.014 0.000 0.707 125 N CB -1.085 37.402 38.487 -0.000 0.000 1.043 125 N HN 0.519 nan 8.380 nan 0.000 0.553 126 S N -1.713 114.018 115.700 0.052 0.000 2.726 126 S HA 0.862 5.332 4.470 0.000 0.000 0.308 126 S C 0.906 175.559 174.600 0.088 0.000 1.115 126 S CA -0.186 58.063 58.200 0.083 0.000 0.965 126 S CB 2.363 65.655 63.200 0.153 0.000 1.145 126 S HN 0.369 nan 8.310 nan 0.000 0.532 127 G N -0.116 108.757 108.800 0.122 0.000 2.990 127 G HA2 0.629 4.589 3.960 0.000 0.000 0.208 127 G HA3 0.629 4.589 3.960 0.000 0.000 0.208 127 G C -0.884 174.086 174.900 0.116 0.000 1.334 127 G CA -0.581 44.575 45.100 0.093 0.000 1.024 127 G HN 0.491 nan 8.290 nan 0.000 0.574 128 I N 0.528 121.134 120.570 0.060 0.000 2.499 128 I HA 0.499 4.669 4.170 0.000 0.000 0.296 128 I C -0.263 175.890 176.117 0.060 0.000 0.992 128 I CA -0.618 60.662 61.300 -0.033 0.000 1.297 128 I CB 0.664 38.633 38.000 -0.051 0.000 1.410 128 I HN 0.667 nan 8.210 nan 0.000 0.507 129 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 129 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 129 Y CA 0.000 58.099 58.100 -0.001 0.000 1.940 129 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758