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 2b2e_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLSMKL 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 0.000 177.623 177.584 0.066 0.000 1.274 1 A CA 0.000 52.066 52.037 0.049 0.000 0.836 1 A CB 0.000 19.026 19.000 0.043 0.000 0.831 2 S N -0.219 115.529 115.700 0.080 0.000 2.606 2 S HA 0.423 4.893 4.470 0.000 0.000 0.290 2 S C -0.814 173.864 174.600 0.130 0.000 1.103 2 S CA 0.307 58.575 58.200 0.113 0.000 0.870 2 S CB 0.787 64.060 63.200 0.123 0.000 1.077 2 S HN 0.798 nan 8.310 nan 0.000 0.448 3 N N 2.329 121.121 118.700 0.154 0.000 2.254 3 N HA 0.136 4.876 4.740 0.000 0.000 0.190 3 N C 0.026 175.706 175.510 0.283 0.000 1.107 3 N CA -0.071 53.076 53.050 0.162 0.000 0.869 3 N CB -0.113 38.438 38.487 0.108 0.000 0.983 3 N HN 0.404 nan 8.380 nan 0.000 0.487 4 F N 3.753 123.756 119.950 0.089 0.000 2.662 4 F HA 0.290 4.817 4.527 0.000 0.000 0.365 4 F C 0.162 176.035 175.800 0.122 0.000 1.222 4 F CA -0.945 57.092 58.000 0.062 0.000 1.315 4 F CB -1.316 37.607 39.000 -0.128 0.000 1.711 4 F HN -0.011 nan 8.300 nan 0.000 0.651 5 T N 0.506 115.369 114.554 0.516 0.000 2.942 5 T HA 0.509 4.859 4.350 0.000 0.000 0.289 5 T C -0.261 174.763 174.700 0.541 0.000 1.044 5 T CA -1.050 61.260 62.100 0.351 0.000 1.023 5 T CB 1.791 70.803 68.868 0.241 0.000 1.123 5 T HN 0.471 nan 8.240 nan 0.000 0.512 6 Q N 0.723 120.725 119.800 0.336 0.000 2.417 6 Q HA 0.571 4.911 4.340 0.000 0.000 0.241 6 Q C -0.832 175.370 176.000 0.335 0.000 1.008 6 Q CA -0.808 55.189 55.803 0.323 0.000 0.901 6 Q CB 0.273 29.084 28.738 0.123 0.000 1.259 6 Q HN 0.782 nan 8.270 nan 0.000 0.489 7 F N -2.190 117.788 119.950 0.046 0.000 2.693 7 F HA 0.501 5.028 4.527 -0.000 0.000 0.309 7 F C -1.531 174.225 175.800 -0.074 0.000 1.129 7 F CA -1.655 56.325 58.000 -0.033 0.000 0.948 7 F CB 0.977 39.926 39.000 -0.085 0.000 1.315 7 F HN 0.430 nan 8.300 nan 0.000 0.447 8 V N 4.641 124.573 119.914 0.030 0.000 2.427 8 V HA 0.219 4.339 4.120 0.000 0.000 0.268 8 V C 0.238 176.299 176.094 -0.054 0.000 1.046 8 V CA -0.032 62.212 62.300 -0.094 0.000 0.970 8 V CB 0.788 32.593 31.823 -0.031 0.000 1.001 8 V HN 0.977 nan 8.190 nan 0.000 0.476 9 L N 7.310 128.381 121.223 -0.254 0.000 2.162 9 L HA 0.337 4.677 4.340 0.000 0.000 0.205 9 L C 0.549 177.363 176.870 -0.093 0.000 1.086 9 L CA 1.535 56.286 54.840 -0.148 0.000 0.778 9 L CB 0.451 42.335 42.059 -0.292 0.000 0.928 9 L HN 0.533 nan 8.230 nan 0.000 0.446 10 V N 0.892 120.710 119.914 -0.160 0.000 2.409 10 V HA 0.295 4.415 4.120 0.000 0.000 0.290 10 V C -1.225 174.816 176.094 -0.089 0.000 1.017 10 V CA -0.835 61.399 62.300 -0.110 0.000 0.841 10 V CB 1.252 32.983 31.823 -0.153 0.000 1.003 10 V HN 0.120 nan 8.190 nan 0.000 0.426 11 D N 3.818 124.190 120.400 -0.046 0.000 2.396 11 D HA 0.285 4.925 4.640 0.000 0.000 0.225 11 D C 0.508 176.791 176.300 -0.029 0.000 1.121 11 D CA -0.021 53.957 54.000 -0.036 0.000 0.853 11 D CB 0.767 41.556 40.800 -0.019 0.000 1.043 11 D HN 0.398 nan 8.370 nan 0.000 0.500 12 N N 2.913 121.593 118.700 -0.033 0.000 2.234 12 N HA 0.224 4.964 4.740 0.000 0.000 0.227 12 N C 0.131 175.629 175.510 -0.020 0.000 1.151 12 N CA 0.087 53.123 53.050 -0.024 0.000 0.865 12 N CB 1.079 39.550 38.487 -0.026 0.000 1.066 12 N HN 0.648 nan 8.380 nan 0.000 0.515 13 G N 0.563 109.351 108.800 -0.020 0.000 2.531 13 G HA2 -0.093 3.867 3.960 0.000 0.000 0.283 13 G HA3 -0.093 3.867 3.960 0.000 0.000 0.283 13 G C 1.061 175.951 174.900 -0.017 0.000 1.068 13 G CA 0.449 45.540 45.100 -0.016 0.000 1.273 13 G HN 0.579 nan 8.290 nan 0.000 0.532 14 G N 0.004 108.792 108.800 -0.021 0.000 2.623 14 G HA2 -0.047 3.913 3.960 0.000 0.000 0.241 14 G HA3 -0.047 3.913 3.960 0.000 0.000 0.241 14 G C 1.120 176.005 174.900 -0.024 0.000 1.114 14 G CA 1.814 46.901 45.100 -0.021 0.000 0.682 14 G HN 2.690 nan 8.290 nan 0.000 0.524 15 T N -2.741 111.799 114.554 -0.023 0.000 2.794 15 T HA 0.639 4.989 4.350 0.000 0.000 0.280 15 T C 1.383 176.066 174.700 -0.029 0.000 0.987 15 T CA 0.758 62.843 62.100 -0.024 0.000 0.993 15 T CB 1.562 70.420 68.868 -0.017 0.000 0.939 15 T HN 2.213 nan 8.240 nan 0.000 0.449 16 G N 2.342 111.121 108.800 -0.034 0.000 2.168 16 G HA2 -0.227 3.733 3.960 0.000 0.000 0.263 16 G HA3 -0.227 3.733 3.960 0.000 0.000 0.263 16 G C -0.157 174.704 174.900 -0.064 0.000 0.977 16 G CA 0.014 45.089 45.100 -0.041 0.000 0.659 16 G HN 0.888 nan 8.290 nan 0.000 0.533 17 D N -0.206 120.152 120.400 -0.069 0.000 2.525 17 D HA 0.330 4.970 4.640 0.000 0.000 0.235 17 D C 0.649 176.861 176.300 -0.147 0.000 1.137 17 D CA 0.294 54.237 54.000 -0.094 0.000 0.868 17 D CB 1.344 42.098 40.800 -0.077 0.000 1.180 17 D HN 0.132 nan 8.370 nan 0.000 0.465 18 V N 2.896 122.679 119.914 -0.219 0.000 2.304 18 V HA 0.197 4.317 4.120 0.000 0.000 0.269 18 V C 0.630 176.524 176.094 -0.334 0.000 1.036 18 V CA -0.472 61.614 62.300 -0.357 0.000 0.840 18 V CB 1.083 32.509 31.823 -0.660 0.000 1.036 18 V HN 0.549 nan 8.190 nan 0.000 0.466 19 T N 4.734 119.130 114.554 -0.263 0.000 2.795 19 T HA 0.627 4.977 4.350 0.000 0.000 0.282 19 T C -0.752 173.784 174.700 -0.274 0.000 0.980 19 T CA -0.347 61.601 62.100 -0.254 0.000 1.012 19 T CB 1.537 70.314 68.868 -0.153 0.000 0.936 19 T HN 0.371 nan 8.240 nan 0.000 0.457 20 V N 3.932 123.609 119.914 -0.395 0.000 2.628 20 V HA 0.908 5.028 4.120 0.000 0.000 0.306 20 V C -0.089 175.930 176.094 -0.125 0.000 1.045 20 V CA -0.332 61.789 62.300 -0.298 0.000 0.905 20 V CB 1.513 33.061 31.823 -0.459 0.000 0.997 20 V HN 1.265 nan 8.190 nan 0.000 0.436 21 A N 6.637 129.512 122.820 0.093 0.000 2.430 21 A HA 0.978 5.298 4.320 0.000 0.000 0.300 21 A C -3.000 174.689 177.584 0.174 0.000 1.124 21 A CA -2.028 50.126 52.037 0.195 0.000 0.766 21 A CB 2.018 21.041 19.000 0.038 0.000 1.328 21 A HN 0.638 nan 8.150 nan 0.000 0.424 22 P HA 0.113 nan 4.420 nan 0.000 0.265 22 P C 0.455 177.554 177.300 -0.336 0.000 1.193 22 P CA 0.682 63.407 63.100 -0.624 0.000 0.765 22 P CB 0.926 31.899 31.700 -1.211 0.000 0.823 23 S N 0.667 116.223 115.700 -0.240 0.000 2.648 23 S HA 0.258 4.728 4.470 0.000 0.000 0.270 23 S C 0.180 174.747 174.600 -0.053 0.000 1.080 23 S CA -0.168 57.972 58.200 -0.100 0.000 1.159 23 S CB -0.139 63.056 63.200 -0.008 0.000 1.091 23 S HN 0.516 nan 8.310 nan 0.000 0.605 24 N N -0.664 118.022 118.700 -0.023 0.000 3.452 24 N HA 0.414 5.154 4.740 0.000 0.000 0.231 24 N C -1.990 173.651 175.510 0.218 0.000 1.264 24 N CA -0.506 52.591 53.050 0.079 0.000 0.928 24 N CB 0.773 39.306 38.487 0.077 0.000 1.547 24 N HN -0.011 nan 8.380 nan 0.000 0.509 25 F N 1.377 121.369 119.950 0.071 0.000 2.856 25 F HA 0.605 5.132 4.527 0.000 0.000 0.333 25 F C -0.200 175.619 175.800 0.031 0.000 1.200 25 F CA -0.355 57.693 58.000 0.080 0.000 1.128 25 F CB -0.101 38.993 39.000 0.157 0.000 1.172 25 F HN 0.611 nan 8.300 nan 0.000 0.511 26 A N 1.036 123.984 122.820 0.214 0.000 2.440 26 A HA 0.345 4.665 4.320 0.000 0.000 0.251 26 A C 0.946 178.579 177.584 0.081 0.000 1.089 26 A CA 0.403 52.493 52.037 0.088 0.000 0.779 26 A CB -0.055 18.984 19.000 0.066 0.000 1.022 26 A HN 0.496 nan 8.150 nan 0.000 0.492 27 N N 0.638 119.346 118.700 0.012 0.000 2.741 27 N HA -0.215 4.525 4.740 0.000 0.000 0.250 27 N C 0.838 176.363 175.510 0.025 0.000 1.115 27 N CA 1.788 54.844 53.050 0.009 0.000 0.724 27 N CB -1.495 37.010 38.487 0.030 0.000 1.090 27 N HN 2.125 nan 8.380 nan 0.000 0.558 28 G N -1.490 107.310 108.800 -0.001 0.000 2.179 28 G HA2 -0.307 3.653 3.960 0.000 0.000 0.257 28 G HA3 -0.307 3.653 3.960 0.000 0.000 0.257 28 G C -0.063 175.006 174.900 0.283 0.000 1.010 28 G CA 0.449 45.592 45.100 0.071 0.000 0.736 28 G HN 0.491 nan 8.290 nan 0.000 0.513 29 V N 0.696 120.794 119.914 0.306 0.000 2.350 29 V HA 0.742 4.862 4.120 0.000 0.000 0.285 29 V C 0.718 176.895 176.094 0.138 0.000 1.014 29 V CA -0.532 61.887 62.300 0.198 0.000 0.831 29 V CB 1.271 33.174 31.823 0.134 0.000 1.000 29 V HN 1.030 nan 8.190 nan 0.000 0.433 30 A N 4.369 127.076 122.820 -0.189 0.000 2.401 30 A HA 0.590 4.910 4.320 0.000 0.000 0.259 30 A C 0.048 177.462 177.584 -0.284 0.000 1.103 30 A CA -0.075 51.525 52.037 -0.728 0.000 0.789 30 A CB 0.399 18.510 19.000 -1.482 0.000 1.035 30 A HN 0.860 nan 8.150 nan 0.000 0.491 31 E N 2.133 122.228 120.200 -0.175 0.000 2.288 31 E HA 0.519 4.869 4.350 0.000 0.000 0.268 31 E C -1.696 174.955 176.600 0.085 0.000 0.885 31 E CA -0.593 55.861 56.400 0.090 0.000 0.767 31 E CB 1.293 31.061 29.700 0.112 0.000 1.220 31 E HN 0.749 nan 8.360 nan 0.000 0.427 32 W N 5.415 126.818 121.300 0.171 0.000 2.957 32 W HA 0.381 5.041 4.660 0.000 0.000 0.336 32 W C -0.540 176.013 176.519 0.056 0.000 1.087 32 W CA -0.765 56.656 57.345 0.126 0.000 1.235 32 W CB 1.845 31.393 29.460 0.147 0.000 1.399 32 W HN 0.414 nan 8.180 nan 0.000 0.480 33 I N 0.452 121.159 120.570 0.228 0.000 2.934 33 I HA 0.585 4.755 4.170 0.000 0.000 0.306 33 I C 0.157 176.324 176.117 0.083 0.000 1.110 33 I CA -0.893 60.494 61.300 0.145 0.000 1.019 33 I CB 1.075 39.138 38.000 0.105 0.000 1.227 33 I HN 0.302 nan 8.210 nan 0.000 0.434 34 S N 2.412 118.157 115.700 0.076 0.000 2.624 34 S HA 0.170 4.640 4.470 0.000 0.000 0.263 34 S C 0.668 175.279 174.600 0.018 0.000 1.287 34 S CA -0.178 58.032 58.200 0.017 0.000 0.990 34 S CB 0.734 63.968 63.200 0.057 0.000 0.950 34 S HN 0.765 nan 8.310 nan 0.000 0.561 35 S N 1.001 116.694 115.700 -0.011 0.000 3.227 35 S HA 0.204 4.674 4.470 0.000 0.000 0.249 35 S C -0.021 174.581 174.600 0.003 0.000 1.322 35 S CA -0.586 57.610 58.200 -0.008 0.000 1.253 35 S CB -1.988 61.198 63.200 -0.023 0.000 1.076 35 S HN 0.695 nan 8.310 nan 0.000 0.471 36 N N -0.224 118.488 118.700 0.020 0.000 2.989 36 N HA 0.337 5.077 4.740 0.000 0.000 0.338 36 N C -0.945 174.573 175.510 0.013 0.000 1.369 36 N CA -0.911 52.150 53.050 0.019 0.000 0.794 36 N CB 0.741 39.250 38.487 0.036 0.000 1.359 36 N HN 0.189 nan 8.380 nan 0.000 0.609 37 S N 0.197 115.900 115.700 0.006 0.000 2.505 37 S HA 0.124 4.594 4.470 0.000 0.000 0.276 37 S C 1.096 175.699 174.600 0.005 0.000 1.274 37 S CA -0.271 57.930 58.200 0.002 0.000 1.053 37 S CB 0.922 64.118 63.200 -0.005 0.000 0.919 37 S HN 0.539 nan 8.310 nan 0.000 0.490 38 R N 3.339 123.845 120.500 0.010 0.000 2.174 38 R HA -0.141 4.199 4.340 0.000 0.000 0.253 38 R C 2.409 178.714 176.300 0.009 0.000 1.165 38 R CA 2.376 58.485 56.100 0.016 0.000 0.984 38 R CB -0.878 29.433 30.300 0.018 0.000 0.873 38 R HN 0.848 nan 8.270 nan 0.000 0.456 39 S N -0.665 115.035 115.700 -0.001 0.000 2.428 39 S HA -0.156 4.314 4.470 0.000 0.000 0.230 39 S C 1.048 175.629 174.600 -0.032 0.000 1.014 39 S CA 0.870 59.064 58.200 -0.009 0.000 0.957 39 S CB -0.060 63.134 63.200 -0.010 0.000 0.784 39 S HN 0.639 nan 8.310 nan 0.000 0.499 40 Q N 0.182 119.960 119.800 -0.038 0.000 2.215 40 Q HA 0.731 5.071 4.340 0.000 0.000 0.337 40 Q C -0.213 175.750 176.000 -0.062 0.000 0.887 40 Q CA -0.569 55.189 55.803 -0.075 0.000 1.134 40 Q CB 0.680 29.371 28.738 -0.078 0.000 1.303 40 Q HN 0.413 nan 8.270 nan 0.000 0.421 41 A N 0.646 123.447 122.820 -0.032 0.000 2.281 41 A HA 0.667 4.987 4.320 0.000 0.000 0.329 41 A C -1.282 176.309 177.584 0.013 0.000 1.122 41 A CA -0.535 51.523 52.037 0.034 0.000 0.850 41 A CB 0.589 19.623 19.000 0.057 0.000 1.207 41 A HN 0.385 nan 8.150 nan 0.000 0.495 42 Y N 0.644 120.919 120.300 -0.043 0.000 2.309 42 Y HA 0.462 5.012 4.550 0.000 0.000 0.327 42 Y C 0.702 176.599 175.900 -0.004 0.000 1.172 42 Y CA 0.623 58.697 58.100 -0.044 0.000 1.280 42 Y CB 1.076 39.498 38.460 -0.064 0.000 1.234 42 Y HN 0.624 nan 8.280 nan 0.000 0.512 43 K N 2.224 122.714 120.400 0.150 0.000 2.468 43 K HA 0.729 5.049 4.320 0.000 0.000 0.252 43 K C -2.188 174.520 176.600 0.180 0.000 0.932 43 K CA -0.644 55.739 56.287 0.160 0.000 0.794 43 K CB 1.689 34.265 32.500 0.126 0.000 1.241 43 K HN 0.488 nan 8.250 nan 0.000 0.428 44 V N 2.711 122.776 119.914 0.251 0.000 2.577 44 V HA 0.427 4.547 4.120 0.000 0.000 0.303 44 V C -0.511 175.837 176.094 0.423 0.000 1.042 44 V CA -0.738 61.721 62.300 0.265 0.000 0.872 44 V CB 1.694 33.621 31.823 0.174 0.000 0.998 44 V HN 0.979 nan 8.190 nan 0.000 0.423 45 T N 0.753 115.497 114.554 0.317 0.000 2.893 45 T HA 0.743 5.093 4.350 0.000 0.000 0.291 45 T C -0.775 174.089 174.700 0.274 0.000 1.028 45 T CA -0.731 61.563 62.100 0.324 0.000 0.995 45 T CB 1.707 70.701 68.868 0.210 0.000 1.051 45 T HN 0.914 nan 8.240 nan 0.000 0.470 46 C N 2.751 122.216 119.300 0.275 0.000 2.888 46 C HA 0.951 5.411 4.460 0.000 0.000 0.308 46 C C -0.841 174.222 174.990 0.121 0.000 1.213 46 C CA 0.187 59.327 59.018 0.205 0.000 1.461 46 C CB 0.721 28.619 27.740 0.263 0.000 1.934 46 C HN 1.558 nan 8.230 nan 0.000 0.474 47 S N 3.390 119.158 115.700 0.115 0.000 2.543 47 S HA 0.739 5.209 4.470 0.000 0.000 0.274 47 S C -1.612 172.997 174.600 0.015 0.000 1.149 47 S CA -0.517 57.726 58.200 0.072 0.000 0.866 47 S CB 1.189 64.433 63.200 0.073 0.000 1.111 47 S HN 2.115 nan 8.310 nan 0.000 0.457 48 V N 2.669 122.541 119.914 -0.070 0.000 2.760 48 V HA 0.938 5.058 4.120 0.000 0.000 0.309 48 V C -1.064 174.925 176.094 -0.176 0.000 1.077 48 V CA -0.542 61.610 62.300 -0.245 0.000 0.910 48 V CB 1.902 33.362 31.823 -0.605 0.000 1.008 48 V HN 1.348 nan 8.190 nan 0.000 0.424 49 R N 3.795 124.195 120.500 -0.166 0.000 2.808 49 R HA 0.611 4.951 4.340 0.000 0.000 0.272 49 R C -1.017 175.215 176.300 -0.114 0.000 0.995 49 R CA -0.891 55.143 56.100 -0.110 0.000 0.917 49 R CB 1.848 32.110 30.300 -0.062 0.000 1.217 49 R HN 0.610 nan 8.270 nan 0.000 0.471 50 Q N 1.774 121.521 119.800 -0.088 0.000 2.835 50 Q HA 0.101 4.441 4.340 0.000 0.000 0.235 50 Q C 0.443 176.411 176.000 -0.052 0.000 1.313 50 Q CA -0.093 55.664 55.803 -0.077 0.000 1.053 50 Q CB 0.688 29.383 28.738 -0.072 0.000 1.443 50 Q HN 0.877 nan 8.270 nan 0.000 0.576 51 S N 1.133 116.806 115.700 -0.045 0.000 2.392 51 S HA -0.188 4.282 4.470 0.000 0.000 0.225 51 S C 1.188 175.777 174.600 -0.018 0.000 1.041 51 S CA 1.366 59.551 58.200 -0.026 0.000 1.100 51 S CB -0.412 62.779 63.200 -0.016 0.000 1.029 51 S HN 0.512 nan 8.310 nan 0.000 0.424 52 S N -0.002 115.689 115.700 -0.015 0.000 2.666 52 S HA 0.702 5.172 4.470 0.000 0.000 0.279 52 S C 1.219 175.809 174.600 -0.016 0.000 1.149 52 S CA -0.132 58.064 58.200 -0.007 0.000 1.020 52 S CB 0.913 64.117 63.200 0.006 0.000 1.127 52 S HN 0.778 nan 8.310 nan 0.000 0.537 53 A N -0.120 122.696 122.820 -0.007 0.000 2.123 53 A HA 0.177 4.497 4.320 0.000 0.000 0.214 53 A C 1.526 179.092 177.584 -0.029 0.000 1.152 53 A CA 0.602 52.632 52.037 -0.013 0.000 0.728 53 A CB -0.324 18.678 19.000 0.004 0.000 0.814 53 A HN 0.809 nan 8.150 nan 0.000 0.464 54 Q N -0.721 119.068 119.800 -0.018 0.000 2.112 54 Q HA 0.243 4.583 4.340 0.000 0.000 0.222 54 Q C -0.982 174.982 176.000 -0.061 0.000 0.798 54 Q CA -0.151 55.622 55.803 -0.049 0.000 1.060 54 Q CB 0.405 29.191 28.738 0.079 0.000 1.184 54 Q HN 0.652 nan 8.270 nan 0.000 0.475 55 N N 0.506 119.179 118.700 -0.044 0.000 2.284 55 N HA 0.500 5.240 4.740 0.000 0.000 0.289 55 N C -1.282 174.200 175.510 -0.046 0.000 1.179 55 N CA -0.726 52.307 53.050 -0.029 0.000 0.774 55 N CB 1.929 40.419 38.487 0.005 0.000 1.548 55 N HN -0.119 nan 8.380 nan 0.000 0.473 56 R N 1.022 121.500 120.500 -0.038 0.000 2.621 56 R HA 0.393 4.733 4.340 0.000 0.000 0.292 56 R C -1.117 175.153 176.300 -0.049 0.000 0.969 56 R CA -0.755 55.299 56.100 -0.078 0.000 0.887 56 R CB 2.127 32.364 30.300 -0.104 0.000 1.180 56 R HN 0.380 nan 8.270 nan 0.000 0.450 57 K N 2.998 123.340 120.400 -0.097 0.000 2.450 57 K HA 0.279 4.599 4.320 0.000 0.000 0.257 57 K C -1.432 175.125 176.600 -0.071 0.000 0.953 57 K CA -0.517 55.755 56.287 -0.025 0.000 0.844 57 K CB 0.871 33.369 32.500 -0.003 0.000 1.103 57 K HN 0.431 nan 8.250 nan 0.000 0.429 58 Y N 1.529 121.834 120.300 0.008 0.000 2.304 58 Y HA 0.231 4.781 4.550 0.000 0.000 0.328 58 Y C 0.236 176.147 175.900 0.018 0.000 1.123 58 Y CA 0.002 58.109 58.100 0.012 0.000 1.218 58 Y CB 2.015 40.478 38.460 0.004 0.000 1.207 58 Y HN 0.405 nan 8.280 nan 0.000 0.495 59 T N 5.479 120.131 114.554 0.163 0.000 2.864 59 T HA 0.569 4.919 4.350 0.000 0.000 0.299 59 T C -0.554 174.221 174.700 0.125 0.000 1.011 59 T CA -0.515 61.654 62.100 0.115 0.000 0.975 59 T CB 0.136 69.050 68.868 0.078 0.000 0.962 59 T HN 0.356 nan 8.240 nan 0.000 0.448 60 I N 2.945 123.582 120.570 0.110 0.000 2.474 60 I HA 0.541 4.711 4.170 0.000 0.000 0.294 60 I C -0.084 176.093 176.117 0.100 0.000 1.005 60 I CA -0.893 60.469 61.300 0.104 0.000 1.113 60 I CB 2.025 40.066 38.000 0.069 0.000 1.289 60 I HN 0.253 nan 8.210 nan 0.000 0.436 61 K N 4.593 125.065 120.400 0.119 0.000 2.422 61 K HA 0.794 5.114 4.320 0.000 0.000 0.251 61 K C -1.593 175.088 176.600 0.136 0.000 0.933 61 K CA -0.769 55.595 56.287 0.129 0.000 0.798 61 K CB 3.261 35.847 32.500 0.142 0.000 1.238 61 K HN 0.246 nan 8.250 nan 0.000 0.428 62 V N 1.920 121.911 119.914 0.129 0.000 2.760 62 V HA 0.316 4.436 4.120 0.000 0.000 0.309 62 V C -1.050 175.094 176.094 0.083 0.000 1.077 62 V CA -0.819 61.548 62.300 0.112 0.000 0.910 62 V CB 2.124 34.003 31.823 0.093 0.000 1.008 62 V HN 0.738 nan 8.190 nan 0.000 0.424 63 E N 2.551 122.774 120.200 0.038 0.000 2.185 63 E HA 0.541 4.891 4.350 0.000 0.000 0.261 63 E C -1.452 175.035 176.600 -0.189 0.000 0.879 63 E CA -0.461 55.869 56.400 -0.117 0.000 0.756 63 E CB 2.383 32.026 29.700 -0.095 0.000 1.152 63 E HN 0.439 nan 8.360 nan 0.000 0.416 64 V N 5.946 125.708 119.914 -0.255 0.000 2.347 64 V HA 0.379 4.499 4.120 0.000 0.000 0.280 64 V C -2.070 173.740 176.094 -0.472 0.000 1.021 64 V CA -1.543 60.541 62.300 -0.360 0.000 0.847 64 V CB 1.120 32.878 31.823 -0.108 0.000 0.990 64 V HN 0.563 nan 8.190 nan 0.000 0.444 65 P HA 0.468 nan 4.420 nan 0.000 0.289 65 P C -1.422 175.482 177.300 -0.660 0.000 1.293 65 P CA -1.142 61.600 63.100 -0.597 0.000 0.897 65 P CB 2.291 33.685 31.700 -0.511 0.000 1.166 66 K N 2.294 122.188 120.400 -0.844 0.000 2.347 66 K HA 0.295 4.615 4.320 0.000 0.000 0.262 66 K C -0.380 175.876 176.600 -0.573 0.000 1.052 66 K CA -0.774 54.951 56.287 -0.936 0.000 0.946 66 K CB -0.718 30.623 32.500 -1.932 0.000 1.220 66 K HN 0.311 nan 8.250 nan 0.000 0.450 67 V N 1.774 121.474 119.914 -0.356 0.000 2.740 67 V HA 0.748 4.868 4.120 0.000 0.000 0.303 67 V C 0.288 176.274 176.094 -0.181 0.000 1.054 67 V CA -0.074 62.091 62.300 -0.225 0.000 1.106 67 V CB 0.503 32.244 31.823 -0.137 0.000 0.957 67 V HN 0.777 nan 8.190 nan 0.000 0.486 68 A N 3.409 126.147 122.820 -0.136 0.000 2.534 68 A HA 0.916 5.236 4.320 0.000 0.000 0.300 68 A C -0.240 177.308 177.584 -0.061 0.000 1.223 68 A CA -0.319 51.662 52.037 -0.093 0.000 0.666 68 A CB 1.537 20.479 19.000 -0.096 0.000 1.316 68 A HN 1.070 nan 8.150 nan 0.000 0.468 69 T N 1.239 115.769 114.554 -0.041 0.000 3.077 69 T HA 0.426 4.776 4.350 0.000 0.000 0.359 69 T C -0.495 174.194 174.700 -0.018 0.000 1.108 69 T CA -0.220 61.863 62.100 -0.028 0.000 1.170 69 T CB 0.810 69.665 68.868 -0.022 0.000 1.045 69 T HN 0.690 nan 8.240 nan 0.000 0.505 70 Q N 1.598 121.388 119.800 -0.016 0.000 2.306 70 Q HA 0.410 4.750 4.340 0.000 0.000 0.241 70 Q C -0.589 175.408 176.000 -0.004 0.000 0.948 70 Q CA -0.176 55.622 55.803 -0.007 0.000 0.886 70 Q CB 0.685 29.421 28.738 -0.005 0.000 1.227 70 Q HN 0.459 nan 8.270 nan 0.000 0.457 71 T N 3.219 117.772 114.554 -0.001 0.000 3.254 71 T HA 0.321 4.671 4.350 0.000 0.000 0.385 71 T C -0.957 173.745 174.700 0.002 0.000 1.528 71 T CA -0.422 61.678 62.100 0.000 0.000 1.212 71 T CB 0.280 69.149 68.868 0.001 0.000 1.145 71 T HN 0.331 nan 8.240 nan 0.000 0.631 72 V N 2.098 122.014 119.914 0.002 0.000 2.432 72 V HA 0.563 4.683 4.120 0.000 0.000 0.275 72 V C 1.372 177.468 176.094 0.003 0.000 1.043 72 V CA -0.170 62.132 62.300 0.004 0.000 0.925 72 V CB 0.870 32.696 31.823 0.004 0.000 0.985 72 V HN 1.023 nan 8.190 nan 0.000 0.466 73 G N 3.844 112.646 108.800 0.004 0.000 2.225 73 G HA2 -0.023 3.937 3.960 0.000 0.000 0.267 73 G HA3 -0.023 3.937 3.960 0.000 0.000 0.267 73 G C 1.091 175.992 174.900 0.002 0.000 1.024 73 G CA 0.515 45.617 45.100 0.003 0.000 0.784 73 G HN 2.310 nan 8.290 nan 0.000 0.507 74 G N -3.171 105.630 108.800 0.002 0.000 2.153 74 G HA2 0.035 3.995 3.960 0.000 0.000 0.252 74 G HA3 0.035 3.995 3.960 0.000 0.000 0.252 74 G C 0.263 175.164 174.900 0.001 0.000 0.994 74 G CA 0.669 45.770 45.100 0.002 0.000 0.698 74 G HN 1.765 nan 8.290 nan 0.000 0.521 75 V N -0.305 119.609 119.914 0.000 0.000 2.680 75 V HA 0.520 4.641 4.120 0.000 0.000 0.309 75 V C 0.211 176.304 176.094 -0.002 0.000 1.052 75 V CA -1.244 61.056 62.300 -0.001 0.000 0.908 75 V CB 2.005 33.828 31.823 -0.000 0.000 1.001 75 V HN 0.318 nan 8.190 nan 0.000 0.431 76 E N 3.971 124.169 120.200 -0.003 0.000 2.180 76 E HA 0.483 4.833 4.350 0.000 0.000 0.283 76 E C -1.194 175.403 176.600 -0.006 0.000 1.061 76 E CA -0.160 56.237 56.400 -0.005 0.000 0.861 76 E CB 1.184 30.881 29.700 -0.006 0.000 1.056 76 E HN 0.439 nan 8.360 nan 0.000 0.407 77 L N 5.593 126.812 121.223 -0.007 0.000 2.365 77 L HA 0.444 4.784 4.340 0.000 0.000 0.273 77 L C -2.189 174.672 176.870 -0.014 0.000 1.000 77 L CA -2.362 52.472 54.840 -0.009 0.000 0.819 77 L CB 2.060 44.115 42.059 -0.006 0.000 1.284 77 L HN 0.327 nan 8.230 nan 0.000 0.418 78 P HA 0.247 nan 4.420 nan 0.000 0.281 78 P C -0.949 176.333 177.300 -0.030 0.000 1.252 78 P CA -0.086 62.999 63.100 -0.025 0.000 0.778 78 P CB 2.513 34.200 31.700 -0.022 0.000 0.895 79 V N 2.004 121.892 119.914 -0.045 0.000 3.253 79 V HA 0.738 4.858 4.120 0.000 0.000 0.300 79 V C -1.650 174.390 176.094 -0.088 0.000 1.398 79 V CA -0.968 61.302 62.300 -0.051 0.000 1.067 79 V CB 2.106 33.910 31.823 -0.033 0.000 1.102 79 V HN 0.674 nan 8.190 nan 0.000 0.455 80 A N 1.371 124.133 122.820 -0.097 0.000 2.288 80 A HA 0.832 5.152 4.320 0.000 0.000 0.320 80 A C 0.885 178.382 177.584 -0.146 0.000 1.217 80 A CA 0.195 52.132 52.037 -0.167 0.000 0.840 80 A CB 1.318 20.215 19.000 -0.171 0.000 1.179 80 A HN 1.949 nan 8.150 nan 0.000 0.504 81 A N 3.103 125.776 122.820 -0.245 0.000 1.930 81 A HA 0.269 4.589 4.320 0.000 0.000 0.217 81 A C 0.739 178.340 177.584 0.029 0.000 1.175 81 A CA 1.474 53.426 52.037 -0.142 0.000 0.627 81 A CB -0.277 18.585 19.000 -0.231 0.000 0.815 81 A HN 1.440 nan 8.150 nan 0.000 0.443 82 W N -3.405 117.873 121.300 -0.036 0.000 3.064 82 W HA 0.672 5.332 4.660 -0.000 0.000 0.328 82 W C -1.351 175.113 176.519 -0.091 0.000 1.210 82 W CA -1.207 56.121 57.345 -0.029 0.000 1.178 82 W CB 0.307 29.760 29.460 -0.011 0.000 1.416 82 W HN -0.102 nan 8.180 nan 0.000 0.568 83 R N 1.170 121.837 120.500 0.278 0.000 2.750 83 R HA 0.569 4.909 4.340 0.000 0.000 0.281 83 R C -0.656 175.598 176.300 -0.076 0.000 0.972 83 R CA -0.841 55.213 56.100 -0.077 0.000 0.912 83 R CB 2.526 32.579 30.300 -0.412 0.000 1.187 83 R HN 0.407 nan 8.270 nan 0.000 0.464 84 S N 1.651 117.253 115.700 -0.165 0.000 2.451 84 S HA 0.483 4.953 4.470 0.000 0.000 0.301 84 S C -1.395 173.022 174.600 -0.305 0.000 1.116 84 S CA -0.497 57.666 58.200 -0.061 0.000 1.093 84 S CB 0.430 63.692 63.200 0.105 0.000 1.017 84 S HN 0.412 nan 8.310 nan 0.000 0.482 85 Y N 3.816 124.162 120.300 0.076 0.000 2.328 85 Y HA 0.574 5.124 4.550 0.000 0.000 0.336 85 Y C -0.199 175.732 175.900 0.052 0.000 0.960 85 Y CA -0.984 57.152 58.100 0.060 0.000 1.134 85 Y CB 1.394 39.885 38.460 0.052 0.000 1.166 85 Y HN 0.525 nan 8.280 nan 0.000 0.464 86 L N 2.970 124.300 121.223 0.179 0.000 2.307 86 L HA 0.740 5.080 4.340 0.000 0.000 0.284 86 L C -0.434 176.512 176.870 0.127 0.000 1.023 86 L CA -0.173 54.742 54.840 0.125 0.000 0.810 86 L CB 1.770 43.882 42.059 0.088 0.000 1.231 86 L HN 0.523 nan 8.230 nan 0.000 0.423 87 S N 6.685 122.445 115.700 0.100 0.000 2.775 87 S HA 0.708 5.178 4.470 0.000 0.000 0.277 87 S C -0.793 173.846 174.600 0.065 0.000 1.156 87 S CA -0.766 57.486 58.200 0.087 0.000 1.081 87 S CB 0.362 63.610 63.200 0.080 0.000 1.054 87 S HN 0.722 nan 8.310 nan 0.000 0.482 88 M N 3.472 123.109 119.600 0.062 0.000 2.393 88 M HA 0.678 5.158 4.480 0.000 0.000 0.316 88 M C -1.348 174.988 176.300 0.060 0.000 1.087 88 M CA -0.693 54.637 55.300 0.051 0.000 0.937 88 M CB 1.979 34.601 32.600 0.036 0.000 1.668 88 M HN 0.243 nan 8.290 nan 0.000 0.438 89 K N 3.104 123.537 120.400 0.056 0.000 2.413 89 K HA 0.642 4.962 4.320 0.000 0.000 0.257 89 K C -1.845 174.797 176.600 0.069 0.000 0.946 89 K CA -0.808 55.520 56.287 0.068 0.000 0.823 89 K CB 2.724 35.257 32.500 0.055 0.000 1.109 89 K HN 0.684 nan 8.250 nan 0.000 0.427 90 L N 2.056 123.341 121.223 0.104 0.000 2.325 90 L HA 0.404 4.744 4.340 0.000 0.000 0.281 90 L C -0.983 175.969 176.870 0.137 0.000 1.004 90 L CA 0.130 55.032 54.840 0.103 0.000 0.823 90 L CB 1.944 44.054 42.059 0.085 0.000 1.236 90 L HN 0.509 nan 8.230 nan 0.000 0.415 91 T N 6.761 121.371 114.554 0.094 0.000 2.772 91 T HA 0.610 4.960 4.350 0.000 0.000 0.288 91 T C -0.207 174.543 174.700 0.085 0.000 0.994 91 T CA -0.078 62.073 62.100 0.084 0.000 0.951 91 T CB 0.431 69.333 68.868 0.055 0.000 0.933 91 T HN 0.403 nan 8.240 nan 0.000 0.447 92 I N 6.098 126.728 120.570 0.100 0.000 2.406 92 I HA 0.361 4.531 4.170 0.000 0.000 0.290 92 I C -2.074 174.076 176.117 0.055 0.000 0.999 92 I CA -2.809 58.544 61.300 0.088 0.000 1.124 92 I CB 2.372 40.447 38.000 0.125 0.000 1.289 92 I HN 0.325 nan 8.210 nan 0.000 0.441 93 P HA 0.054 nan 4.420 nan 0.000 0.270 93 P C 0.913 178.176 177.300 -0.062 0.000 1.223 93 P CA -0.029 63.102 63.100 0.052 0.000 0.785 93 P CB 1.039 32.854 31.700 0.191 0.000 0.923 94 I N -2.588 117.804 120.570 -0.297 0.000 2.676 94 I HA -0.121 4.049 4.170 0.000 0.000 0.259 94 I C 1.256 177.116 176.117 -0.429 0.000 1.194 94 I CA 1.142 62.199 61.300 -0.405 0.000 1.473 94 I CB -0.880 36.798 38.000 -0.537 0.000 1.096 94 I HN -0.035 nan 8.210 nan 0.000 0.443 95 F N 2.687 122.647 119.950 0.017 0.000 2.699 95 F HA 0.304 4.831 4.527 -0.000 0.000 0.298 95 F C 1.874 177.684 175.800 0.016 0.000 1.154 95 F CA 0.001 58.009 58.000 0.014 0.000 1.457 95 F CB -0.825 38.182 39.000 0.011 0.000 1.106 95 F HN 0.025 nan 8.300 nan 0.000 0.585 96 A N 0.762 123.653 122.820 0.118 0.000 2.524 96 A HA 0.309 4.629 4.320 0.000 0.000 0.250 96 A C 0.764 178.383 177.584 0.057 0.000 1.078 96 A CA -0.035 52.054 52.037 0.086 0.000 0.761 96 A CB -0.319 18.719 19.000 0.064 0.000 1.012 96 A HN 0.177 nan 8.150 nan 0.000 0.500 97 T N 2.396 116.984 114.554 0.056 0.000 2.754 97 T HA 0.066 4.416 4.350 0.000 0.000 0.286 97 T C 1.526 176.244 174.700 0.029 0.000 0.997 97 T CA 0.021 62.145 62.100 0.041 0.000 0.982 97 T CB 0.355 69.246 68.868 0.038 0.000 1.027 97 T HN 0.734 nan 8.240 nan 0.000 0.529 98 N N 0.878 119.591 118.700 0.022 0.000 2.106 98 N HA -0.113 4.627 4.740 0.000 0.000 0.188 98 N C 2.277 177.793 175.510 0.009 0.000 1.029 98 N CA 1.605 54.664 53.050 0.015 0.000 0.848 98 N CB -0.390 38.105 38.487 0.013 0.000 1.007 98 N HN 0.618 nan 8.380 nan 0.000 0.423 99 S N 0.248 115.954 115.700 0.010 0.000 2.370 99 S HA -0.155 4.315 4.470 0.000 0.000 0.226 99 S C 1.455 176.058 174.600 0.006 0.000 1.033 99 S CA 1.297 59.501 58.200 0.006 0.000 1.011 99 S CB -0.514 62.691 63.200 0.009 0.000 0.852 99 S HN 0.170 nan 8.310 nan 0.000 0.457 100 D N 1.335 121.744 120.400 0.015 0.000 2.092 100 D HA -0.070 4.570 4.640 0.000 0.000 0.193 100 D C 2.174 178.479 176.300 0.009 0.000 0.994 100 D CA 1.389 55.400 54.000 0.018 0.000 0.828 100 D CB -0.944 39.876 40.800 0.034 0.000 0.963 100 D HN 0.476 nan 8.370 nan 0.000 0.450 101 C N 0.786 120.090 119.300 0.007 0.000 2.413 101 C HA -0.100 4.360 4.460 0.000 0.000 0.276 101 C C 2.527 177.500 174.990 -0.029 0.000 1.248 101 C CA 0.360 59.372 59.018 -0.010 0.000 1.742 101 C CB -0.886 26.849 27.740 -0.008 0.000 2.017 101 C HN 0.424 nan 8.230 nan 0.000 0.481 102 E N 0.240 120.427 120.200 -0.022 0.000 2.171 102 E HA -0.243 4.107 4.350 0.000 0.000 0.197 102 E C 1.895 178.477 176.600 -0.029 0.000 0.997 102 E CA 1.122 57.504 56.400 -0.029 0.000 0.810 102 E CB -0.159 29.529 29.700 -0.020 0.000 0.738 102 E HN 0.508 nan 8.360 nan 0.000 0.467 103 L N 0.432 121.643 121.223 -0.020 0.000 2.027 103 L HA -0.184 4.156 4.340 0.000 0.000 0.206 103 L C 2.166 179.021 176.870 -0.025 0.000 1.074 103 L CA 1.388 56.217 54.840 -0.018 0.000 0.745 103 L CB -0.381 41.673 42.059 -0.008 0.000 0.898 103 L HN 0.173 nan 8.230 nan 0.000 0.433 104 I N -1.521 119.033 120.570 -0.027 0.000 2.145 104 I HA -0.369 3.801 4.170 0.000 0.000 0.244 104 I C 2.354 178.439 176.117 -0.055 0.000 1.075 104 I CA 1.251 62.529 61.300 -0.037 0.000 1.332 104 I CB -0.540 37.434 38.000 -0.043 0.000 1.033 104 I HN 0.065 nan 8.210 nan 0.000 0.410 105 V N 0.808 120.682 119.914 -0.068 0.000 2.223 105 V HA -0.306 3.814 4.120 0.000 0.000 0.244 105 V C 2.452 178.510 176.094 -0.059 0.000 1.045 105 V CA 1.993 64.246 62.300 -0.079 0.000 1.000 105 V CB -0.710 31.060 31.823 -0.087 0.000 0.635 105 V HN 0.361 nan 8.190 nan 0.000 0.445 106 K N 0.081 120.453 120.400 -0.047 0.000 2.089 106 K HA -0.253 4.067 4.320 0.000 0.000 0.210 106 K C 2.254 178.834 176.600 -0.032 0.000 1.048 106 K CA 1.673 57.938 56.287 -0.037 0.000 0.926 106 K CB -0.514 31.969 32.500 -0.028 0.000 0.714 106 K HN 0.508 nan 8.250 nan 0.000 0.448 107 A N 1.237 124.039 122.820 -0.030 0.000 1.883 107 A HA -0.201 4.119 4.320 0.000 0.000 0.217 107 A C 2.130 179.698 177.584 -0.027 0.000 1.186 107 A CA 1.758 53.781 52.037 -0.024 0.000 0.624 107 A CB -0.487 18.501 19.000 -0.021 0.000 0.822 107 A HN 0.211 nan 8.150 nan 0.000 0.444 108 M N -0.850 118.729 119.600 -0.035 0.000 2.213 108 M HA -0.217 4.263 4.480 0.000 0.000 0.263 108 M C 2.372 178.650 176.300 -0.035 0.000 1.062 108 M CA 1.553 56.831 55.300 -0.037 0.000 1.105 108 M CB -0.518 32.051 32.600 -0.052 0.000 1.385 108 M HN 0.529 nan 8.290 nan 0.000 0.417 109 Q N -0.183 119.593 119.800 -0.039 0.000 2.083 109 Q HA -0.062 4.278 4.340 0.000 0.000 0.198 109 Q C 2.306 178.290 176.000 -0.026 0.000 0.969 109 Q CA 1.402 57.184 55.803 -0.036 0.000 0.838 109 Q CB -0.391 28.323 28.738 -0.040 0.000 0.900 109 Q HN 0.658 nan 8.270 nan 0.000 0.436 110 G N 1.522 110.307 108.800 -0.024 0.000 2.418 110 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 110 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 110 G C 1.439 176.329 174.900 -0.016 0.000 1.158 110 G CA 0.521 45.610 45.100 -0.019 0.000 0.771 110 G HN 0.263 nan 8.290 nan 0.000 0.545 111 L N -0.191 121.022 121.223 -0.016 0.000 2.189 111 L HA 0.028 4.368 4.340 0.000 0.000 0.214 111 L C 1.990 178.854 176.870 -0.010 0.000 1.097 111 L CA 1.355 56.187 54.840 -0.013 0.000 0.764 111 L CB 0.023 42.075 42.059 -0.012 0.000 0.900 111 L HN 0.209 nan 8.230 nan 0.000 0.436 112 L N -1.169 120.047 121.223 -0.012 0.000 2.808 112 L HA 0.170 4.510 4.340 0.000 0.000 0.246 112 L C 0.733 177.598 176.870 -0.008 0.000 1.153 112 L CA -0.318 54.517 54.840 -0.007 0.000 0.956 112 L CB -0.127 41.928 42.059 -0.007 0.000 1.270 112 L HN 0.039 nan 8.230 nan 0.000 0.528 113 K N 1.408 121.802 120.400 -0.011 0.000 2.436 113 K HA -0.005 4.315 4.320 0.000 0.000 0.275 113 K C -0.167 176.428 176.600 -0.008 0.000 0.999 113 K CA -0.375 55.905 56.287 -0.010 0.000 0.980 113 K CB 0.579 33.071 32.500 -0.013 0.000 0.919 113 K HN -0.042 nan 8.250 nan 0.000 0.484 114 D N 2.115 122.511 120.400 -0.006 0.000 2.571 114 D HA -0.025 4.615 4.640 0.000 0.000 0.231 114 D C 1.073 177.369 176.300 -0.007 0.000 1.133 114 D CA 1.936 55.933 54.000 -0.004 0.000 0.862 114 D CB 0.743 41.541 40.800 -0.003 0.000 1.179 114 D HN 0.867 nan 8.370 nan 0.000 0.474 115 G N 2.585 111.381 108.800 -0.007 0.000 2.253 115 G HA2 -0.280 3.680 3.960 0.000 0.000 0.251 115 G HA3 -0.280 3.680 3.960 0.000 0.000 0.251 115 G C 0.500 175.390 174.900 -0.016 0.000 0.998 115 G CA -0.140 44.954 45.100 -0.011 0.000 0.621 115 G HN 0.525 nan 8.290 nan 0.000 0.524 116 N N 1.918 120.610 118.700 -0.015 0.000 2.525 116 N HA 0.401 5.141 4.740 0.000 0.000 0.271 116 N C -0.505 174.992 175.510 -0.021 0.000 1.194 116 N CA -1.334 51.704 53.050 -0.019 0.000 0.964 116 N CB 1.274 39.752 38.487 -0.016 0.000 1.126 116 N HN 0.129 nan 8.380 nan 0.000 0.452 117 P HA -0.280 nan 4.420 nan 0.000 0.216 117 P C 1.390 178.678 177.300 -0.021 0.000 1.151 117 P CA 1.614 64.691 63.100 -0.037 0.000 0.953 117 P CB 0.240 31.914 31.700 -0.043 0.000 0.789 118 I N 0.802 121.365 120.570 -0.012 0.000 2.091 118 I HA -0.189 3.981 4.170 0.000 0.000 0.239 118 I C -0.078 176.042 176.117 0.005 0.000 1.061 118 I CA 2.575 63.874 61.300 -0.000 0.000 1.317 118 I CB -2.215 35.786 38.000 0.001 0.000 1.031 118 I HN 0.114 nan 8.210 nan 0.000 0.401 119 P HA -0.098 nan 4.420 nan 0.000 0.218 119 P C 1.681 178.987 177.300 0.011 0.000 1.149 119 P CA 1.466 64.571 63.100 0.009 0.000 0.817 119 P CB -0.026 31.678 31.700 0.006 0.000 0.785 120 S N 0.620 116.322 115.700 0.003 0.000 2.359 120 S HA -0.171 4.299 4.470 0.000 0.000 0.223 120 S C 2.258 176.868 174.600 0.017 0.000 1.039 120 S CA 1.699 59.901 58.200 0.004 0.000 1.042 120 S CB -1.150 62.043 63.200 -0.012 0.000 0.915 120 S HN 0.218 nan 8.310 nan 0.000 0.439 121 A N 1.566 124.398 122.820 0.019 0.000 1.865 121 A HA -0.109 4.211 4.320 0.000 0.000 0.217 121 A C 2.108 179.717 177.584 0.041 0.000 1.191 121 A CA 1.560 53.623 52.037 0.043 0.000 0.623 121 A CB -0.919 18.107 19.000 0.044 0.000 0.826 121 A HN 0.483 nan 8.150 nan 0.000 0.444 122 I N -0.131 120.458 120.570 0.030 0.000 2.151 122 I HA -0.322 3.848 4.170 0.000 0.000 0.243 122 I C 2.726 178.860 176.117 0.029 0.000 1.080 122 I CA 1.332 62.649 61.300 0.028 0.000 1.339 122 I CB -0.388 37.628 38.000 0.027 0.000 1.039 122 I HN 0.360 nan 8.210 nan 0.000 0.409 123 A N 0.179 123.017 122.820 0.029 0.000 2.248 123 A HA 0.230 4.550 4.320 0.000 0.000 0.210 123 A C 1.783 179.386 177.584 0.031 0.000 1.174 123 A CA 1.345 53.401 52.037 0.031 0.000 0.750 123 A CB -0.490 18.526 19.000 0.027 0.000 0.780 123 A HN 0.480 nan 8.150 nan 0.000 0.478 124 A N -0.919 121.921 122.820 0.034 0.000 2.635 124 A HA 0.367 4.687 4.320 0.000 0.000 0.279 124 A C 0.401 178.006 177.584 0.034 0.000 1.122 124 A CA -0.174 51.886 52.037 0.038 0.000 0.965 124 A CB -0.084 18.947 19.000 0.051 0.000 1.221 124 A HN 0.312 nan 8.150 nan 0.000 0.566 125 N N 0.992 119.707 118.700 0.025 0.000 2.696 125 N HA -0.155 4.585 4.740 0.000 0.000 0.256 125 N C -0.112 175.410 175.510 0.020 0.000 1.031 125 N CA 1.411 54.468 53.050 0.012 0.000 0.730 125 N CB -1.161 37.324 38.487 -0.004 0.000 0.894 125 N HN 1.027 nan 8.380 nan 0.000 0.544 126 S N -2.471 113.255 115.700 0.045 0.000 2.625 126 S HA 0.842 5.312 4.470 0.000 0.000 0.271 126 S C 0.298 174.954 174.600 0.093 0.000 1.161 126 S CA -0.214 58.025 58.200 0.066 0.000 0.820 126 S CB 2.261 65.540 63.200 0.131 0.000 1.137 126 S HN 0.280 nan 8.310 nan 0.000 0.470 127 G N -0.256 108.614 108.800 0.118 0.000 2.583 127 G HA2 0.642 4.602 3.960 0.000 0.000 0.280 127 G HA3 0.642 4.602 3.960 0.000 0.000 0.280 127 G C -1.018 174.021 174.900 0.232 0.000 1.376 127 G CA -0.881 44.296 45.100 0.128 0.000 1.043 127 G HN 0.609 nan 8.290 nan 0.000 0.538 128 I N 0.193 120.864 120.570 0.168 0.000 2.385 128 I HA 0.500 4.670 4.170 0.000 0.000 0.294 128 I C -0.302 175.946 176.117 0.217 0.000 0.988 128 I CA -0.306 61.062 61.300 0.113 0.000 1.265 128 I CB 1.196 39.214 38.000 0.030 0.000 1.388 128 I HN 0.559 nan 8.210 nan 0.000 0.480 129 Y N 0.000 120.299 120.300 -0.001 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 -0.002 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758